/usr/share/psi/basis/NOTES is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 | *******************************************************************************
*******************************************************************************
Friday, August 12, 2011 -- LAB
[32] The "months" basis sets systematically define degrees of truncation of the diffuse space as defined in Papajak & Truhlar JCTC 7 10 (2011). The basis aug-cc-pVDZ' is equivalent to jun-cc-pVDZ. The basis heavy-aug-cc-pVXZ is equivalent to jul-cc-pVXZ. As defined by Truhlar, the months basis sets deal only with the X+d versions, but since the operations can be performed on plain X or X+d alike, both are defined here for orbitals bases; RI and JKFIT fitting bases already deal only in X+d. A table outlining the scheme is immediately below and explicit instructions for forming the truncated diffuse sets from the full diffuse sets are provided in the "necessary constructions performed by hand" section of the Dunning table below. Though the orbital basis sets are well defined, the fitting bases are not. Generally, one angmom higher than the orbital basis has been truncated for the RI and JKFIT bases. No attempt has been made to invent a definition for the DK basis sets.
Basis AngMom in Diffuse Space Abbr
Li-Kr !TM H-He
aug-cc-pVDZ s p d s p aDZ
jul-cc-pVDZ s p d haDZ
jun-cc-pVDZ s p jaDZ
cc-pVDZ DZ
aug-cc-pVTZ s p d f s p d aTZ
jul-cc-pVTZ s p d f haTZ
jun-cc-pVTZ s p d jaTZ
may-cc-pVTZ s p maTZ
cc-pVTZ TZ
aug-cc-pVQZ s p d f g s p d f aQZ
jul-cc-pVQZ s p d f g haQZ
jun-cc-pVQZ s p d f jaQZ
may-cc-pVQZ s p d maQZ
apr-cc-pVQZ s p aaQZ
cc-pVQZ QZ
*******************************************************************************
*******************************************************************************
Thursday, May 19, 2011 -- LAB
[31] Three "old Dunning" basis sets [DZP, TZ2P, TZ2PF] have been translated from psi3's pbasis.dat back into Gaussian94 format for psi4. The DZP basis only differs from EMSL in the polarization exponents for H, Al, & Si. The TZ2P and TZ2PF are built off the EMSL TZ (Dunning) basis set but are defined for more elements.
[30] Karlsruhe/Aldrichs basis sets added. According to the document at ftp://ftp.chemie.uni-karlsruhe.de/pub/BASES/Def2/README , def2-* are the current (and sometimes revised) basis sets of choice in the Karlsruhe family. Therefore none of the basis sets from an "Ahlrichs" search in EMSL (basis name without the def2- prefix or with a def- prefix) are introduced into psi4. None of the def2 basis sets have diffuse functions; the Turbomole manual recommends instead adding polarization or going up a zeta level. Alternately, diffuse functions can be borrowed from the Dunning sets- this has not been done for psi4. Truhlar has a paper [Theor Chem Acc (2011) 128:295–305] on appending a reduced set of diffuse functions (ma-TZV, etc.) and obtaining good results for DFT at less cost than going up a zeta level. This too has not been done for psi4. A portion of the def2 readme from the ftp site above is pasted here for reference.
Karlsruhe CGTO basis sets of split valence (SV), triple zeta valence (TZV) and
quadruple zeta valence (QZV) quality for H-Rn, except Lanthanides are collected
here. Two sets of polarization functions (partly identical) are provided, as
recommendable for different purposes. These bases are termed def2-SV(P),
def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVP and def2-QZVPP, and are specified
in ref. 1.
For Rb-Rn they are designed to be used in connection with the ECPs of the
Stuttgart/Koeln group (refs. 2-6), which are also provided here. def2-bases
are related to basis sets made previously in the Karlsruhe group (refs. 7-10),
in many cases they are just slightly modified or even unmodified.
The central idea behind these basis sets is a balanced decription of compounds
(similar errors) all accross the periodic table at each of the three basis set
levels. This was assessed by treating a large molecular test set (more than 300
compounds) representing (nearly) all elements in their common oxidation states.
Recommendations for reasonable combinations of bases and methods due to the
results of the tests (for details see ref.1):
|
| Explorative Qualitative Quantitative Reference calc.
------------|------------------------------------------------------------
|
DFT | def2-SV(P) def2-TZVP def2-QZVP
|
HF | def2-SVP def2-TZVPP def2-QZVPP
|
MP2, CC | def2-SVP def2-TZVPP def2-QZVPP
|
[29] Controversy of item [28] resolved in favor of EMSL; see http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html for justification.
*******************************************************************************
*******************************************************************************
Wednesday, May 18, 2011 -- LAB
[28] Added Douglas-Kroll Dunning basis sets. Strongly suspect that the EMSL coefficients for Scandium diffuse-aug-cc-pvtz (and by association diffuse-aug-cc-pvdz) are wrong since they're the same as the diffuse-aug-cc-pvtz-dk in EMSL yet different in the source publication. However, not overruling EMSL just yet.
[27] Added Ga-Kr to aug-cc-pvdz-prime basis sets- had to invent a definition, esp. for jkfit.
[26] EMSL has updates for some existing Dunning basis sets. Basically, Sc-Zn added for basis-cc-pvdz.gbs and diffuse-aug-cc-pvdz.gbs, exponent correction for Cr for basis-cc-pvtz.gbs, and Al-Ar added for corevalence-cc-pcv6z.
[25] Regarding item [11], the JKFIT basis sets for Ga-Br in Molpro have since been corrected, so energies should match.
[24] Regarding item [9], Q-Chem has since corrected their coeffiecients for the RI basis sets.
*******************************************************************************
*******************************************************************************
Thursday, August 26, 2010 -- LAB
[23] Only considering elements through Kr at present.
[22] Basis sets have been collected from EMSL with optimized general contractions checked, since this generates same energies with fewer functions. The pbasis file had basis sets built from both optimized and unoptimized forms.
*******************************************************************************
*******************************************************************************
Tuesday, August 24, 2010
notes on psi4 basis sets -- LAB
General
[21] The status formerly conferred by puream = T/F in pbasis is now indicated by the word 'cartesian' or 'spherical' at the top of the .gbs file. A basic script for prepending this label to multiple files is included in primitives.tar.
[20] Warning! EMSL has a very restrictive view on what elements are defined for a given basis set. Its 6-31G* is undefined for H & He since these have no polarization functions set by *. Its cc-pCVXZ is undefined for H & He since these don't need any core functions added (the internal processor in EMSL likely does a restrictive sum of cc-pVDZ and a set of core functions). Its cc-pV(X+d)Z is only defined for Al-Ar since other elements are identical to cc-pVXZ. In other words, don't heedlessly download a basis set from EMSL and install it as new or as a replacement because it may not be complete or it may create an inconsistency in other basis sets that (should) share functions. Examine the dependency charts below. The same applies to correcting an exponent or coefficient. Trace and correct all dependencies. If performing a large-scale update, consider the scripts described below and included in primitives.tar.
Pople basis sets
[19] Basis sets sto-3g and 3-21g and the families 6-31g and 6-311g are included.
[18] Same "Pople-style Diffuse" from EMSL applies to both 6-31G & 6-311G.
[17] Manually added blank H-He entries to single-plus/single-star/double-plus/double-star diffuse or polarization component files where valid.
[16] For (2d,2p) polarization set for 6-311G, deleted Ge-Kr because only one D function present, copied from (d,p). That is, EMSL basis was not as advertised. Also, Br exponent changed (0.415 vs. 0.451) in a suspicious manner.
[15] The prospect of checking in symbolic links (e.g., between 6-311ppgss and 6-311ppG_d_p_) was perturbing, and some that would need to be established for Dunning sets (e.g., aug-cc-pvdz-ri and aug-cc-pv_dpd_z-ri) were non-obvious. In such situations, identical files with different names are created. For Dunning sets, these copies are generated automatically by the script.
[14] Notes in pbasis on sto-3g state that the gaussian 5D convention was used. However, a puream is never set for sto-3g, meaning it will default to cartesian (6D). However, none of the elements defined in pbasis include d-functions, so the issue is moot. In the gbs version, which does have elements with d-functions, sto-3g will be set as 5D in accordance with the pbasis note and the Gaussian website. In other words, done as psi3 says, not as it does.
Dunning basis sets
[13] Every plain and -RI basis set that could be formed at the D, T, Q, 5, or 6-zeta level from EMSL data is included. Since Dunning basis sets have strongly additive definitions (see table below), this results in far more basis sets (and with broader element ranges) than it might look from EMSL. When basis sets of different names are actually identical, identical files with different names are created. It is hoped that such a scheme will permit default density-fitting bases to be easily set.
[12] Dual-basis basis sets are truncated from (aug-)cc-pVXZ bases in accordance with JCP 125 074108 and JCTC 5 1560 and consistent with the q-chem manual. I have taken the liberty of applying the first-row truncation scheme to the second row for aug-cc-pVXZ-DUAL basis sets, as this was defined in the paper for the cc-pVXZ-DUAL basis sets and has been used internally within the (Sherrill) lab.
[11] JKFIT basis sets were taken from Molpro since they aren't specified in detail in the relevant paper and the website the relevant paper recommends is dead. People at Molpro have themselves extended the basis set to cover noble gas elements, augmentation by diffuse functions, and the double-zeta family. Unfortunately, for Ga-Br, they haven't formatted the basis functions to read in properly. Consequently, for these elements, you'll never get a matching energy between Molpro and Psi. I've implemented the basis set as Molpro says, not as it does.
[10] Heavy-augmented basis sets implemented in all accessible cases (including RI, JKFIT, and DUAL) to save trouble for the user. Also implemented is a local favorite, aug-cc-pVDZ', accessible as aug-cc-pVDZp.
[9] Currently in pbasis I have defined (aug-)cc-pVXZ-RI-QCHEM (X=DTQ) for consistency with Q-Chem, which uses outdated coefficients for a very few elements in the (aug-)cc-pVXZ-RI basis sets. Rather than continue this here, I mean to appeal to Q-Chem to update their definitions. The affected elements are {C,N,O,F} in (aug-)cc-pVDZ-RI and {Ne} in (aug-)cc-pVTZ-RI and (aug-)cc-pVQZ-RI.
[8] Ignoring cc-pwCVXZ-RI (X=DTQ5) family from EMSL since defined for six-element block Cu-Hg only. For more conventional elements, the basis is available as defined in the table below.
[7] In JCP 132 054108 (2010), Hill and co. announced an update of the f-function exponents for the sulfur atom in cc-pV6Z. This is incorporated into the EMSL basis set but not into all its dependencies [for example cc-pV(6+d)Z]. File basis-cc-pv_6pd_z.gbs was corrected.
[6] The basis set families (aug-)cc-p(wC)VXZ and (aug-)cc-p(wC)V(X+d)Z differ only for the d-functions in the six-atom block Al-Ar. The change involves adjusting existing exponents and adding an additional d-function. The (aug-)cc-p(wC)V(X+d)Z basis sets are strongly preferred.
[5] Hattig and co. (the developers) have defined the (aug-)cc-p(wC)VXZ-RI basis set to be equivalent to the corresponding (aug-)cc-p(wC)V(X+d)Z-RI set. That is, they optimized the RI fitting bases to reproduce the more correct (X+d) variant.
[4] The JKFIT basis sets (Weigend) were published just a year after the announcement that cc-pVXZ were deficient for Al-Ar and that cc-pV(X+d)Z were recommended in their stead. Weigend makes no acknowledgement of the (X+d) variant in his discussion. Since the original trouble with Al-Ar arose from CBS extrapolations of the correlation energy and JKFIT is primarily concerned with the HF stage, this would seem a minimal issue. Nevertheless, Weigand states that an additional steep f function for Al-Cl was added to jkfit (x=t,q). Since fitting basis sets generally have l+1 highest angmom fns (where l is highest in target basis), this is actually compatible with the extra tight d function in (X+d). Thus I (the copy-and-paster) declare (aug-)cc-p(wC)VXZ-JKFIT basis set to be equivalent to the corresponding (aug-)cc-p(wC)V(X+d)Z-JKFIT set.
Scripts
[3] Basis sets in EMSL are available as full basis sets, supplementary polarization functions, supplementary diffuse functions, supplementary core functions, etc.. As downloaded from EMSL, gbs files with filename very close to the EMSL name are kept in the primitives.tar file. Using such component files necessitates the operation of 'adding' basis sets. A script emsl_manipulate.pl is available to merge the two gbs files given as its arguments for elements which are present in both. Run the script without arguments for description of further capabilities.
[2] For Pople-style basis sets, the emsl_manipulate.pl script is perfectly adequate, since it's obvious how to build up a given basis. Accessible Dunning basis sets are far more numerous and their dependencies more complex (see table below). Moreover, element ranges as well as component files need to be built up. A script is available make_dunning.pl that essentially encodes the table below so that, in the presence of component gbs files from EMSL (stored in primitives.tar), it generates the full Dunning basis sets. Note that diff comparisons with complex basis sets downloaded from EMSL won't be clean because EMSL resorts all functions into S, P, D, etc. blocks. Also note DUAL and aug-cc-pVDZp basis sets are not built through this script. The script is recommended for any extensive update to Dunning basis sets. This will preserve consistency as 'GET LOWER_BASIS' did in pbasis.
[1] Running the script documentbases.pl in a folder with gbs files creates a html page that displays what elements are available in each basis set file.
*******************************************************************************
*******************************************************************************
Pople-style
plain heavy_diffuse full_diffuse alt_name
-------------------------------------------------------------------------------
sto-3g
3-21g
6-31G + ++
6-31G(d) + ++ duplicated-as-s
6-31G(d,p) + ++ duplicated-as-ss
6-311G + ++
6-311G(d) + ++ duplicated-as-s
6-311G(d,p) + ++ duplicated-as-ss
6-311G(2d) + ++
6-311G(2d,p) + ++
6-311G(2d,2p) + ++
6-311G(2df) + ++
6-311G(2df,p) + ++
6-311G(2df,2p) + ++
6-311G(2df,2pd) + ++
6-311G(3df) + ++
6-311G(3df,p) + ++
6-311G(3df,2p) + ++
6-311G(3df,2pd) + ++
6-311G(3df,3pd) + ++
*******************************************************************************
*******************************************************************************
Dunning-style
The labels (A) below are shortcuts to EMSL files (B) of a basis set closely matching the file name. In order to form a complete
specification, the amendments (D) need to be made. Basis sets are available at zeta levels (C).
(A) (B) (C) (D)
---------------------------------------------------------------------------------------------------------------------------------------------
1 = basis-cc-pvxz DTQ56
2 = basis-cc-pv_xpd_z DTQ56 only def. for Al-Ar, other elements appended from basis-cc-pvxz
19 = basis-cc-pvxz-ri DTQ56
37 = molpro-basis-cc-pvxz-jkfit DTQ5
97 = basis-cc-pvxz-dk DTQ5
101 = basis-cc-pwcvxz-dk TQ5
diffuse = diffuse-aug-cc-pvxz DTQ56
diffuse_xpd = diffuse-aug-cc-pv_xpd_z DTQ56 only def. for Al-Ar, other elements appended from diffuse-aug-cc-pvxz
diffuse_ri = diffuse-aug-cc-pvxz-ri DTQ56
diffuse_jk = molpro-diffuse-aug-cc-pvxz-jkfit DTQ5
diffuse_dk = diffuse-aug-cc-pvxz-dk DTQ5
d-diffuse = diffuse-d-aug-cc-pvxz DTQ56
d-diffuse_xpd = DNE -----
d-diffuse_ri = DNE -----
d-diffuse_jk = DNE -----
d-diffuse_dk = DNE -----
diffuse_jun = diffuse-jun-cc-pvxz DTQ56
diffuse_may = diffuse-may-cc-pvxz -TQ56
diffuse_apr = diffuse-apr-cc-pvxz --Q56
diffuse_mar = diffuse-mar-cc-pvxz ---56
diffuse_feb = diffuse-feb-cc-pvxz ----6
diffuse_jun_xpd = diffuse-jun-cc-pv_xpd_z DTQ56 only def. for Al-Ar, other elements appended from diffuse-jun-cc-pvxz
diffuse_may_xpd = diffuse-may-cc-pv_xpd_z -TQ56 only def. for Al-Ar, other elements appended from diffuse-may-cc-pvxz
diffuse_apr_xpd = diffuse-apr-cc-pv_xpd_z --Q56 only def. for Al-Ar, other elements appended from diffuse-apr-cc-pvxz
diffuse_mar_xpd = diffuse-mar-cc-pv_xpd_z ---56 only def. for Al-Ar, other elements appended from diffuse-mar-cc-pvxz
diffuse_feb_xpd = diffuse-feb-cc-pv_xpd_z ----6 only def. for Al-Ar, other elements appended from diffuse-feb-cc-pvxz
diffuse_jun_ri = diffuse-jun-cc-pvxz-ri DTQ56
diffuse_may_ri = diffuse-may-cc-pvxz-ri -TQ56
diffuse_apr_ri = diffuse-apr-cc-pvxz-ri --Q56
diffuse_mar_ri = diffuse-mar-cc-pvxz-ri ---56
diffuse_feb_ri = diffuse-feb-cc-pvxz-ri ----6
diffuse_jun_jk = diffuse-jun-cc-pvxz-jkfit DTQ5
diffuse_may_jk = diffuse-may-cc-pvxz-jkfit -TQ5
diffuse_apr_jk = diffuse-apr-cc-pvxz-jkfit --Q5
diffuse_mar_jk = diffuse-mar-cc-pvxz-jkfit ---5
diffuse_feb_jk = diffuse-feb-cc-pvxz-jkfit -----
diffuse_jun_dk = DNE -----
diffuse_may_dk = DNE -----
diffuse_apr_dk = DNE -----
diffuse_mar_dk = DNE -----
diffuse_feb_dk = DNE -----
core = corevalence-cc-pcvxz DTQ56 blanks-added-for: H,He
w-core = tight-cc-pwcvxz DTQ5 blanks-added-for: H,He
core_ri = DNE -----
w-core_ri = tight-cc-pwcvxz-ri DTQ5 blanks-added-for: H,He
core_jk = DNE -----
w-core_jk = DNE -----
core_dk = --> corevalence-cc-pcvxz
w-core_dk = DNE
detailed description of necessary constructions performed by make_dunning.pl
2 = basis-cc-pvxz.gbs with elements Al-Ar replaced by basis-cc-pv_xpd_z.gbs [net change compared to 1 is (for Al-Ar) new
exponents for all d-orbitals and one extra d-orbital]
diffuse_xpd = diffuse-aug-cc-pvxz.gbs with elements Al-Ar replaced by diffuse-aug-cc-pv_xpd_z.gbs [net change compared to diffuse is
(for Al-Ar) a new exponent for the d-orbital]
core = corevalence-cc-pcvxz.gbs with blank entries added for H and He, which require no supplementary functions to describe core
w-core = tight-cc-pwcvxz.gbs with blank entries added for H and He, which require no supplementary functions to describe core
w-core_ri = tight-cc-pwcvxz-ri.gbs with blank entries added for H and He, which require no supplementary functions to describe core
core_dk = same as core
w-core_dk = cc-pwcvxz-dk almost but not quite disentanglable into cc-pvxz-dk + w-core_dk, so cc-pwcvxz-dk must be defined in its
own right and w-core_dk remain undefined
detailed description of necessary constructions performed by hand
diffuse_jun = diffuse-aug-cc-pvxz with elements Sc-Zn removed (if present), elements H-He emptied of basis functions, and
for the remaining elements the highest angmom removed [D for DZ through I for 6Z]
diffuse_may = diffuse-jun-cc-pvxz with the highest angmom removed [D for TZ through H for 6Z]
diffuse_apr = diffuse-may-cc-pvxz with the highest angmom removed [D for QZ through G for 6Z]
diffuse_mar = diffuse-apr-cc-pvxz with the highest angmom removed [D for 5Z through F for 6Z]
diffuse_feb = diffuse-mar-cc-pvxz with the highest angmom removed [D for 6Z]
diffuse_jun_xpd = diffuse-aug-cc-pv_xpd_z with the highest angmom removed [D for DZ through I for 6Z]
diffuse_may_xpd = diffuse-jun-cc-pv_xpd_z with the highest angmom removed [D for TZ through H for 6Z]
diffuse_apr_xpd = diffuse-may-cc-pv_xpd_z with the highest angmom removed [D for QZ through G for 6Z]
diffuse_mar_xpd = diffuse-apr-cc-pv_xpd_z with the highest angmom removed [D for 5Z through F for 6Z]
diffuse_feb_xpd = diffuse-mar-cc-pv_xpd_z with the highest angmom removed [D for 6Z]
diffuse_jun_ri = diffuse-aug-cc-pvxz-ri with elements H-He emptied of basis functions and
for the remaining elements the highest angmom removed [F for DZ through K for 6Z]
diffuse_may_ri = diffuse-jun-cc-pvxz-ri with the highest angmom removed [F for TZ through I for 6Z]
diffuse_apr_ri = diffuse-may-cc-pvxz-ri with the highest angmom removed [F for QZ through H for 6Z]
diffuse_mar_ri = diffuse-apr-cc-pvxz-ri with the highest angmom removed [F for 5Z through G for 6Z]
diffuse_feb_ri = diffuse-mar-cc-pvxz-ri with the highest angmom removed [F for 6Z]
diffuse_jun_jk = diffuse-aug-cc-pvxz-jkfit with elements H-He emptied of basis functions and
for the remaining elements the highest angmom removed [F for DZ through K for 6Z], for Ga-Kr keep one (larger) when F or G on ax
diffuse_may_jk = diffuse-jun-cc-pvxz-jkfit with the highest angmom removed [F for TZ through I for 6Z], for Ga-Kr keep one (larger) when F or G on ax
diffuse_apr_jk = diffuse-may-cc-pvxz-jkfit with the highest angmom removed [F for QZ through H for 6Z], for Ga-Kr keep one (larger) when F or G on ax
diffuse_mar_jk = diffuse-apr-cc-pvxz-jkfit with the highest angmom removed [F for 5Z through G for 6Z], for Ga-Kr keep one (larger) when F or G on ax
diffuse_feb_jk = diffuse-mar-cc-pvxz-jkfit with the highest angmom removed [F for 6Z through], for Ga-Kr keep one (larger) when F or G on ax
key
[elem: label] = elements in list elem are taken from basis set label
DNE = basis sets not available
basis label straightforward_construction fundamental_construction available
---------------------------------------------------------------------------------------------------------------------------------------------
! cc-pVXZ 1 = 1 = 1 DTQ56
! cc-pV(X+d)Z 2 = 2 = 2 DTQ56
! cc-pCVXZ 3 = 1 + core = 1 + core DTQ56
! cc-pCV(X+d)Z 4 = 2 + core = 2 + core DTQ56
! cc-pwCVXZ 5 = 1 + w-core = 1 + w-core DTQ5
! cc-pwCV(X+d)Z 6 = 2 + w-core = 2 + w-core DTQ5
! aug-cc-pVXZ 7 = 1 + diffuse = 1 + diffuse DTQ56
! aug-cc-pV(X+d)Z 8 = 2 + diffuse_xpd = 2 + diffuse_xpd DTQ56
! aug-cc-pCVXZ 9 = 3 + diffuse = 1 + core + diffuse DTQ56
! aug-cc-pCV(X+d)Z 10 = 4 + diffuse_xpd = 2 + core + diffuse_xpd DTQ56
! aug-cc-pwCVXZ 11 = 5 + diffuse = 1 + w-core + diffuse DTQ5
! aug-cc-pwCV(X+d)Z 12 = 6 + diffuse_xpd = 2 + w-core + diffuse_xpd DTQ5
! heavy-aug-cc-pVXZ 73 = 7 [H-He: 1] = 1 + diffuse [H-He: 1] DTQ56
! heavy-aug-cc-pV(X+d)Z 74 = 8 [H-He: 1] = 2 + diffuse_xpd [H-He: 1] DTQ56
! heavy-aug-cc-pCVXZ 75 = 9 [H-He: 1] = 1 + core + diffuse [H-He: 1] DTQ56
! heavy-aug-cc-pCV(X+d)Z 76 = 10 [H-He: 1] = 2 + core + diffuse_xpd [H-He: 1] DTQ56
! heavy-aug-cc-pwCVXZ 77 = 11 [H-He: 1] = 1 + w-core + diffuse [H-He: 1] DTQ5
! heavy-aug-cc-pwCV(X+d)Z 78 = 12 [H-He: 1] = 2 + w-core + diffuse_xpd [H-He: 1] DTQ5
! jun-cc-pVXZ 121 = 1 + diffuse_jun = 1 + diffuse_jun DTQ56
! jun-cc-pV(X+d)Z 122 = 2 + diffuse_jun_xpd = 2 + diffuse_jun_xpd DTQ56
! jun-cc-pCVXZ 123 = 3 + diffuse_jun = 1 + core + diffuse_jun DTQ56
! jun-cc-pCV(X+d)Z 124 = 4 + diffuse_jun_xpd = 2 + core + diffuse_jun_xpd DTQ56
! jun-cc-pwCVXZ 125 = 5 + diffuse_jun = 1 + w-core + diffuse_jun DTQ5
! jun-cc-pwCV(X+d)Z 126 = 6 + diffuse_jun_xpd = 2 + w-core + diffuse_jun_xpd DTQ5
! may-cc-pVXZ 127 = 1 + diffuse_may = 1 + diffuse_may -TQ56
! may-cc-pV(X+d)Z 128 = 2 + diffuse_may_xpd = 2 + diffuse_may_xpd -TQ56
! may-cc-pCVXZ 129 = 3 + diffuse_may = 1 + core + diffuse_may -TQ56
! may-cc-pCV(X+d)Z 130 = 4 + diffuse_may_xpd = 2 + core + diffuse_may_xpd -TQ56
! may-cc-pwCVXZ 131 = 5 + diffuse_may = 1 + w-core + diffuse_may -TQ5
! may-cc-pwCV(X+d)Z 132 = 6 + diffuse_may_xpd = 2 + w-core + diffuse_may_xpd -TQ5
! apr-cc-pVXZ 133 = 1 + diffuse_apr = 1 + diffuse_apr --Q56
! apr-cc-pV(X+d)Z 134 = 2 + diffuse_apr_xpd = 2 + diffuse_apr_xpd --Q56
! apr-cc-pCVXZ 135 = 3 + diffuse_apr = 1 + core + diffuse_apr --Q56
! apr-cc-pCV(X+d)Z 136 = 4 + diffuse_apr_xpd = 2 + core + diffuse_apr_xpd --Q56
! apr-cc-pwCVXZ 137 = 5 + diffuse_apr = 1 + w-core + diffuse_apr --Q5
! apr-cc-pwCV(X+d)Z 138 = 6 + diffuse_apr_xpd = 2 + w-core + diffuse_apr_xpd --Q5
! mar-cc-pVXZ 139 = 1 + diffuse_mar = 1 + diffuse_mar ---56
! mar-cc-pV(X+d)Z 140 = 2 + diffuse_mar_xpd = 2 + diffuse_mar_xpd ---56
! mar-cc-pCVXZ 141 = 3 + diffuse_mar = 1 + core + diffuse_mar ---56
! mar-cc-pCV(X+d)Z 142 = 4 + diffuse_mar_xpd = 2 + core + diffuse_mar_xpd ---56
! mar-cc-pwCVXZ 143 = 5 + diffuse_mar = 1 + w-core + diffuse_mar ---5
! mar-cc-pwCV(X+d)Z 144 = 6 + diffuse_mar_xpd = 2 + w-core + diffuse_mar_xpd ---5
! feb-cc-pVXZ 145 = 1 + diffuse_feb = 1 + diffuse_feb ----6
! feb-cc-pV(X+d)Z 146 = 2 + diffuse_feb_xpd = 2 + diffuse_feb_xpd ----6
! feb-cc-pCVXZ 147 = 3 + diffuse_feb = 1 + core + diffuse_feb ----6
! feb-cc-pCV(X+d)Z 148 = 4 + diffuse_feb_xpd = 2 + core + diffuse_feb_xpd ----6
! feb-cc-pwCVXZ 149 = 5 + diffuse_feb = 1 + w-core + diffuse_feb -----
! feb-cc-pwCV(X+d)Z 150 = 6 + diffuse_feb_xpd = 2 + w-core + diffuse_feb_xpd -----
! d-aug-cc-pVXZ 13 = 7 + d-diffuse = 1 + diffuse + d-diffuse DTQ56
! d-aug-cc-pV(X+d)Z 14 = 8 + d-diffuse_xpd = 2 + diffuse_xpd + d-diffuse_xpd -----
! d-aug-cc-pCVXZ 15 = 9 + d-diffuse = 1 + core + diffuse + d-diffuse DTQ56
! d-aug-cc-pCV(X+d)Z 16 = 10 + d-diffuse_xpd = 2 + core + diffuse_xpd + d-diffuse_xpd -----
! d-aug-cc-pwCVXZ 17 = 11 + d-diffuse = 1 + w-core + diffuse + d-diffuse DTQ5
! d-aug-cc-pwCV(X+d)Z 18 = 12 + d-diffuse_xpd = 2 + w-core + diffuse_xpd + d-diffuse_xpd -----
! cc-pVXZ-RI 19 = 19 = 19 DTQ56
! cc-pV(X+d)Z-RI 20 = 19 = 19 DTQ56
! cc-pCVXZ-RI 21 = 19 + core_ri = 19 + core_ri -----
! cc-pCV(X+d)Z-RI 22 = 21 = 19 + core_ri -----
! cc-pwCVXZ-RI 23 = 19 + w-core_ri = 19 + w-core_ri DTQ5
! cc-pwCV(X+d)Z-RI 24 = 23 = 19 + w-core_ri DTQ5
! aug-cc-pVXZ-RI 25 = 19 + diffuse_ri = 19 + diffuse_ri DTQ56
! aug-cc-pV(X+d)Z-RI 26 = 25 = 19 + diffuse_ri DTQ56
! aug-cc-pCVXZ-RI 27 = 21 + diffuse_ri = 19 + core_ri + diffuse_ri -----
! aug-cc-pCV(X+d)Z-RI 28 = 27 = 19 + core_ri + diffuse_ri -----
! aug-cc-pwCVXZ-RI 29 = 23 + diffuse_ri = 19 + w-core_ri + diffuse_ri DTQ5
! aug-cc-pwCV(X+d)Z-RI 30 = 29 = 19 + w-core_ri + diffuse_ri DTQ5
! heavy-aug-cc-pVXZ-RI 79 = 25 [H-He: 19] = 19 + diffuse_ri [H-He: 19] DTQ56
! heavy-aug-cc-pV(X+d)Z-RI 80 = 79 = 19 + diffuse_ri [H-He: 19] DTQ56
! heavy-aug-cc-pCVXZ-RI 81 = 27 [H-He: 19] = 19 + core_ri + diffuse_ri [H-He: 19] -----
! heavy-aug-cc-pCV(X+d)Z-RI 82 = 81 = 19 + core_ri + diffuse_ri [H-He: 19] -----
! heavy-aug-cc-pwCVXZ-RI 83 = 29 [H-He: 19] = 19 + w-core_ri + diffuse_ri [H-He: 19] DTQ5
! heavy-aug-cc-pwCV(X+d)Z-RI 84 = 83 = 19 + w-core_ri + diffuse_ri [H-He: 19] DTQ5
! jun-cc-pVXZ-RI 151 = 19 + diffuse_jun_ri = 19 + diffuse_jun_ri DTQ56
! jun-cc-pV(X+d)Z-RI 152 = 151 = 19 + diffuse_jun_ri DTQ56
! jun-cc-pCVXZ-RI 153 = 21 + diffuse_jun_ri = 19 + core_ri + diffuse_jun_ri -----
! jun-cc-pCV(X+d)Z-RI 154 = 153 = 19 + cori_ri + diffuse_jun_ri -----
! jun-cc-pwCVXZ-RI 155 = 23 + diffuse_jun_ri = 19 + w-core_ri + diffuse_jun_ri DTQ5
! jun-cc-pwCV(X+d)Z-RI 156 = 155 = 19 + w-core_ri + diffuse_jun_ri DTQ5
! may-cc-pVXZ-RI 157 = 19 + diffuse_may_ri = 19 + diffuse_may_ri -TQ56
! may-cc-pV(X+d)Z-RI 158 = 157 = 19 + diffuse_may_ri -TQ56
! may-cc-pCVXZ-RI 159 = 21 + diffuse_may_ri = 19 + core_ri + diffuse_may_ri -----
! may-cc-pCV(X+d)Z-RI 160 = 159 = 19 + cori_ri + diffuse_may_ri -----
! may-cc-pwCVXZ-RI 161 = 23 + diffuse_may_ri = 19 + w-core_ri + diffuse_may_ri -TQ5
! may-cc-pwCV(X+d)Z-RI 162 = 161 = 19 + w-core_ri + diffuse_may_ri -TQ5
! apr-cc-pVXZ-RI 163 = 19 + diffuse_apr_ri = 19 + diffuse_apr_ri --Q56
! apr-cc-pV(X+d)Z-RI 164 = 163 = 19 + diffuse_apr_ri --Q56
! apr-cc-pCVXZ-RI 165 = 21 + diffuse_apr_ri = 19 + core_ri + diffuse_apr_ri -----
! apr-cc-pCV(X+d)Z-RI 166 = 165 = 19 + cori_ri + diffuse_apr_ri -----
! apr-cc-pwCVXZ-RI 167 = 23 + diffuse_apr_ri = 19 + w-core_ri + diffuse_apr_ri --Q5
! apr-cc-pwCV(X+d)Z-RI 168 = 167 = 19 + w-core_ri + diffuse_apr_ri --Q5
! mar-cc-pVXZ-RI 169 = 19 + diffuse_mar_ri = 19 + diffuse_mar_ri ---56
! mar-cc-pV(X+d)Z-RI 170 = 169 = 19 + diffuse_mar_ri ---56
! mar-cc-pCVXZ-RI 171 = 21 + diffuse_mar_ri = 19 + core_ri + diffuse_mar_ri -----
! mar-cc-pCV(X+d)Z-RI 172 = 171 = 19 + cori_ri + diffuse_mar_ri -----
! mar-cc-pwCVXZ-RI 173 = 23 + diffuse_mar_ri = 19 + w-core_ri + diffuse_mar_ri ---5
! mar-cc-pwCV(X+d)Z-RI 174 = 173 = 19 + w-core_ri + diffuse_mar_ri ---5
! feb-cc-pVXZ-RI 175 = 19 + diffuse_feb_ri = 19 + diffuse_feb_ri ----6
! feb-cc-pV(X+d)Z-RI 176 = 175 = 19 + diffuse_feb_ri ----6
! feb-cc-pCVXZ-RI 177 = 21 + diffuse_feb_ri = 19 + core_ri + diffuse_feb_ri -----
! feb-cc-pCV(X+d)Z-RI 178 = 177 = 19 + cori_ri + diffuse_feb_ri -----
! feb-cc-pwCVXZ-RI 179 = 23 + diffuse_feb_ri = 19 + w-core_ri + diffuse_feb_ri -----
! feb-cc-pwCV(X+d)Z-RI 180 = 179 = 19 + w-core_ri + diffuse_feb_ri -----
! d-aug-cc-pVXZ-RI 31 = 25 + d-diffuse_ri = 19 + diffuse_ri + d-diffuse_ri -----
! d-aug-cc-pV(X+d)Z-RI 32 = 31 = 19 + diffuse_ri + d-diffuse_ri -----
! d-aug-cc-pCVXZ-RI 33 = 27 + d-diffuse_ri = 19 + core_ri + diffuse_ri + d-diffuse_ri -----
! d-aug-cc-pCV(X+d)Z-RI 34 = 33 = 19 + core_ri + diffuse_ri + d-diffuse_ri -----
! d-aug-cc-pwCVXZ-RI 35 = 29 + d-diffuse_ri = 19 + w-core_ri + diffuse_ri + d-diffuse_ri -----
! d-aug-cc-pwCV(X+d)Z-RI 36 = 35 = 19 + w-core_ri + diffuse_ri + d-diffuse_ri -----
! cc-pVXZ-JKFIT 37 = 37 = 37 DTQ5
! cc-pV(X+d)Z-JKFIT 38 = 37 = 37 DTQ5
! cc-pCVXZ-JKFIT 39 = 37 + core_jk = 37 + core_jk -----
! cc-pCV(X+d)Z-JKFIT 40 = 39 = 37 + core_jk -----
! cc-pwCVXZ-JKFIT 41 = 37 + w-core_jk = 37 + w-core_jk -----
! cc-pwCV(X+d)Z-JKFIT 42 = 41 = 37 + w-core_jk -----
! aug-cc-pVXZ-JKFIT 43 = 37 + diffuse_jk = 37 + diffuse_jk DTQ5
! aug-cc-pV(X+d)Z-JKFIT 44 = 43 = 37 + diffuse_jk DTQ5
! aug-cc-pCVXZ-JKFIT 45 = 39 + diffuse_jk = 37 + core_jk + diffuse_jk -----
! aug-cc-pCV(X+d)Z-JKFIT 46 = 45 = 37 + core_jk + diffuse_jk -----
! aug-cc-pwCVXZ-JKFIT 47 = 41 + diffuse_jk = 37 + w-core_jk + diffuse_jk -----
! aug-cc-pwCV(X+d)Z-JKFIT 48 = 47 = 37 + w-core_jk + diffuse_jk -----
! heavy-aug-cc-pVXZ-JKFIT 85 = 43 [H-He: 37] = 37 + diffuse_jk [H-He: 37] DTQ5
! heavy-aug-cc-pV(X+d)Z-JKFIT 86 = 85 = 37 + diffuse_jk [H-He: 37] DTQ5
! heavy-aug-cc-pCVXZ-JKFIT 87 = 45 [H-He: 37] = 37 + core_jk + diffuse_jk [H-He: 37] -----
! heavy-aug-cc-pCV(X+d)Z-JKFIT 88 = 87 = 37 + core_jk + diffuse_jk [H-He: 37] -----
! heavy-aug-cc-pwCVXZ-JKFIT 89 = 47 [H-He: 37] = 37 + w-core_jk + diffuse_jk [H-He: 37] -----
! heavy-aug-cc-pwCV(X+d)Z-JKFIT90 = 89 = 37 + w-core_jk + diffuse_jk [H-He: 37] -----
! jun-cc-pVXZ-JKFIT 181 = 37 + diffuse_jun_jk = 37 + diffuse_jun_jk DTQ5
! jun-cc-pV(X+d)Z-JKFIT 182 = 181 = 37 + diffuse_jun_jk DTQ5
! jun-cc-pCVXZ-JKFIT 183 = 39 + diffuse_jun_jk = 37 + core_jk + diffuse_jun_jk -----
! jun-cc-pCV(X+d)Z-JKFIT 184 = 183 = 37 + core_jk + diffuse_jun_jk -----
! jun-cc-pwCVXZ-JKFIT 185 = 41 + diffuse_jun_jk = 37 + w-core_jk + diffuse_jun_jk -----
! jun-cc-pwCV(X+d)Z-JKFIT 186 = 185 = 37 + w-core_jk + diffuse_jun_jk -----
! may-cc-pVXZ-JKFIT 187 = 37 + diffuse_may_jk = 37 + diffuse_may_jk -TQ5
! may-cc-pV(X+d)Z-JKFIT 188 = 187 = 37 + diffuse_may_jk -TQ5
! may-cc-pCVXZ-JKFIT 189 = 39 + diffuse_may_jk = 37 + core_jk + diffuse_may_jk -----
! may-cc-pCV(X+d)Z-JKFIT 190 = 189 = 37 + core_jk + diffuse_may_jk -----
! may-cc-pwCVXZ-JKFIT 191 = 41 + diffuse_may_jk = 37 + w-core_jk + diffuse_may_jk -----
! may-cc-pwCV(X+d)Z-JKFIT 192 = 191 = 37 + w-core_jk + diffuse_may_jk -----
! apr-cc-pVXZ-JKFIT 193 = 37 + diffuse_apr_jk = 37 + diffuse_apr_jk --Q5
! apr-cc-pV(X+d)Z-JKFIT 194 = 193 = 37 + diffuse_apr_jk --Q5
! apr-cc-pCVXZ-JKFIT 195 = 39 + diffuse_apr_jk = 37 + core_jk + diffuse_apr_jk -----
! apr-cc-pCV(X+d)Z-JKFIT 196 = 195 = 37 + core_jk + diffuse_apr_jk -----
! apr-cc-pwCVXZ-JKFIT 197 = 41 + diffuse_apr_jk = 37 + w-core_jk + diffuse_apr_jk -----
! apr-cc-pwCV(X+d)Z-JKFIT 198 = 197 = 37 + w-core_jk + diffuse_apr_jk -----
! mar-cc-pVXZ-JKFIT 199 = 37 + diffuse_mar_jk = 37 + diffuse_mar_jk ---5
! mar-cc-pV(X+d)Z-JKFIT 200 = 199 = 37 + diffuse_mar_jk ---5
! mar-cc-pCVXZ-JKFIT 201 = 39 + diffuse_mar_jk = 37 + core_jk + diffuse_mar_jk -----
! mar-cc-pCV(X+d)Z-JKFIT 202 = 201 = 37 + core_jk + diffuse_mar_jk -----
! mar-cc-pwCVXZ-JKFIT 203 = 41 + diffuse_mar_jk = 37 + w-core_jk + diffuse_mar_jk -----
! mar-cc-pwCV(X+d)Z-JKFIT 204 = 203 = 37 + w-core_jk + diffuse_mar_jk -----
! feb-cc-pVXZ-JKFIT 205 = 37 + diffuse_feb_jk = 37 + diffuse_feb_jk -----
! feb-cc-pV(X+d)Z-JKFIT 206 = 205 = 37 + diffuse_feb_jk -----
! feb-cc-pCVXZ-JKFIT 207 = 39 + diffuse_feb_jk = 37 + core_jk + diffuse_feb_jk -----
! feb-cc-pCV(X+d)Z-JKFIT 208 = 207 = 37 + core_jk + diffuse_feb_jk -----
! feb-cc-pwCVXZ-JKFIT 209 = 41 + diffuse_feb_jk = 37 + w-core_jk + diffuse_feb_jk -----
! feb-cc-pwCV(X+d)Z-JKFIT 210 = 209 = 37 + w-core_jk + diffuse_feb_jk -----
! d-aug-cc-pVXZ-JKFIT 49 = 43 + d-diffuse_jk = 37 + diffuse_jk + d-diffuse_jk -----
! d-aug-cc-pV(X+d)Z-JKFIT 50 = 49 = 37 + diffuse_jk + d-diffuse_jk -----
! d-aug-cc-pCVXZ-JKFIT 51 = 45 + d-diffuse_jk = 37 + core_jk + diffuse_jk + d-diffuse_jk -----
! d-aug-cc-pCV(X+d)Z-JKFIT 52 = 51 = 37 + core_jk + diffuse_jk + d-diffuse_jk -----
! d-aug-cc-pwCVXZ-JKFIT 53 = 47 + d-diffuse_jk = 37 + w-core_jk + diffuse_jk + d-diffuse_jk -----
! d-aug-cc-pwCV(X+d)Z-JKFIT 54 = 53 = 37 + w-core_jk + diffuse_jk + d-diffuse_jk -----
! cc-pVXZ-DUAL 55 = 1 - selected TQ
! cc-pV(X+d)Z-DUAL 56 =
! cc-pCVXZ-DUAL 57 =
! cc-pCV(X+d)Z-DUAL 58 =
! cc-pwCVXZ-DUAL 59 =
! cc-pwCV(X+d)Z-DUAL 60 =
! aug-cc-pVXZ-DUAL 61 = 7 - selected DTQ
! aug-cc-pV(X+d)Z-DUAL 62 =
! aug-cc-pCVXZ-DUAL 63 =
! aug-cc-pCV(X+d)Z-DUAL 64 =
! aug-cc-pwCVXZ-DUAL 65 =
! aug-cc-pwCV(X+d)Z-DUAL 66 =
! heavy-aug-cc-pVXZ-DUAL 91 = 61 [H-He: 55] TQ
! heavy-aug-cc-pV(X+d)Z-DUAL 92 =
! heavy-aug-cc-pCVXZ-DUAL 93 =
! heavy-aug-cc-pCV(X+d)Z-DUAL 94 =
! heavy-aug-cc-pwCVXZ-DUAL 95 =
! heavy-aug-cc-pwCV(X+d)Z-DUAL 96 =
! d-aug-cc-pVXZ-DUAL 67 =
! d-aug-cc-pV(X+d)Z-DUAL 68 =
! d-aug-cc-pCVXZ-DUAL 69 =
! d-aug-cc-pCV(X+d)Z-DUAL 70 =
! d-aug-cc-pwCVXZ-DUAL 71 =
! d-aug-cc-pwCV(X+d)Z-DUAL 72 =
! cc-pVXZ-DK 97 = 97 = 97 DTQ5
! cc-pV(X+d)Z-DK 98 =
! cc-pCVXZ-DK 99 = 97 + core = 97 + core DTQ5
! cc-pCV(X+d)Z-DK 100 =
! cc-pwCVXZ-DK 101 = 101 = 101 TQ5
! cc-pwCV(X+d)Z-DK 102 =
! aug-cc-pVXZ-DK 103 = 97 + diffuse_dk = 97 + diffuse_dk DTQ5
! aug-cc-pV(X+d)Z-DK 104 =
! aug-cc-pCVXZ-DK 105 = 99 + diffuse_dk = 97 + core + diffuse_dk DTQ5
! aug-cc-pCV(X+d)Z-DK 106 =
! aug-cc-pwCVXZ-DK 107 = 101 + diffuse_dk = 101 + diffuse_dk TQ5
! aug-cc-pwCV(X+d)Z-DK 108 =
! heavy-aug-cc-pVXZ-DK 109 = 103 [H-He: 97] = 97 + diffuse_dk [H-He: 97] DTQ5
! heavy-aug-cc-pV(X+d)Z-DK 110 =
! heavy-aug-cc-pCVXZ-DK 111 = 105 [H-He: 97] = 97 + core + diffuse_dk [H-He: 97] DTQ5
! heavy-aug-cc-pCV(X+d)Z-DK 112 =
! heavy-aug-cc-pwCVXZ-DK 113 = 107 [H-He: 97] = 101 + diffuse_dk [H-He: 97] TQ5
! heavy-aug-cc-pwCV(X+d)Z-DK 114 =
! d-aug-cc-pVXZ-DK 115 = 103 + d-diffuse_dk = 97 + diffuse_dk + d-diffuse_dk ----
! d-aug-cc-pV(X+d)Z-DK 116 =
! d-aug-cc-pCVXZ-DK 117 = 105 + d-diffuse_dk = 97 + core + diffuse_dk + d-diffuse_dk ----
! d-aug-cc-pCV(X+d)Z-DK 118 =
! d-aug-cc-pwCVXZ-DK 119 = 107 + d-diffuse_dk = 101 + diffuse_dk + d-diffuse_dk ----
! d-aug-cc-pwCV(X+d)Z-DK 120 =
*******************************************************************************
*******************************************************************************
|