/usr/share/mpqc/3.0.0-alpha/atominfo.kv is in mpqc3-data 0.0~git20170114-4ubuntu1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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atominfo<AtomInfo>: (
mass: (
unit = amu
H = 1.007825037
He = 4.002603250
Li = 7.016004500
Be = 9.012182500
B = 11.009305300
C = 12.000000000
N = 14.003074008
O = 15.994914640
F = 18.998403250
Ne = 19.992439100
Na = 22.989769700
Mg = 23.985045000
Al = 26.981541300
Si = 27.976928400
P = 30.973763400
S = 31.972071800
Cl = 34.968852729
Ar = 39.962383100
K = 38.963707900
Ca = 39.962590700
Sc = 44.955913600
Ti = 47.947946700
V = 50.943962500
Cr = 51.940509700
Mn = 54.938046300
Fe = 55.934939300
Co = 58.933197800
Ni = 57.935347100
Cu = 62.929599200
Zn = 63.929145400
Ga = 68.925580900
Ge = 73.921178800
As = 74.921595500
Se = 79.916520500
Br = 78.918336100
Kr = 83.911506400
Rb = 85.4678
Sr = 87.6200
Y = 88.9059
Zr = 91.2200
Nb = 92.9064
Mo = 95.9400
Tc = 98.0000
Ru = 101.0700
Rh = 102.9055
Pd = 106.4000
Ag = 107.8680
Cd = 112.4100
In = 114.8200
Sn = 118.6900
Sb = 121.7500
Te = 127.6000
I = 126.9045
Xe = 131.3000
Cs = 132.9054
Ba = 137.3300
La = 138.9055
Ce = 140.1200
Pr = 140.9077
Nd = 144.2400
Pm = 145.0000
Sm = 150.4000
Eu = 151.9600
Gd = 157.2500
Tb = 158.9254
Dy = 162.5000
Ho = 164.9304
Er = 167.2600
Tm = 168.9342
Yb = 173.0400
Lu = 174.9670
Hf = 178.4900
Ta = 180.9479
W = 183.8500
Re = 186.2070
Os = 190.2000
Ir = 192.2200
Pt = 195.0900
Au = 196.9665
Hg = 200.5900
Tl = 204.3700
Pb = 207.2000
Bi = 208.9804
Po = 209.0000
At = 210.0000
Rn = 222.0000
Fr = 223.0000
Ra = 226.0254
Ac = 227.0278
Th = 232.0381
Pa = 231.0359
U = 238.0290
Np = 237.0482
Pu = 244.0000
Am = 243.0000
Cm = 247.0000
Bk = 247.0000
Cf = 251.0000
Es = 254.0000
Fm = 257.0000
Md = 258.0000
No = 259.0000
Lr = 260.0000
Rf = 260.0000
Ha = 260.0000
)
ip: (
unit = ev
H = 13.5984
He = 24.5874
Li = 5.3917
Be = 9.3227
B = 8.2980
C = 11.2603
N = 14.5341
O = 13.6181
F = 17.4228
Ne = 21.5646
Na = 5.1391
Mg = 7.6462
Al = 5.9858
Si = 8.1517
P = 10.4867
S = 10.3600
Cl = 12.9676
Ar = 15.7596
K = 4.3407
Ca = 6.1132
Sc = 6.5615
Ti = 6.8281
V = 6.7462
Cr = 6.7665
Mn = 7.4340
Fe = 7.9024
Co = 7.8810
Ni = 7.6398
Cu = 7.7264
Zn = 9.3942
Ga = 5.9993
Ge = 7.8994
As = 9.7886
Se = 9.7524
Br = 11.8138
Kr = 13.9996
Rb = 4.1771
Sr = 5.6949
Y = 6.2171
Zr = 6.6339
Nb = 6.7589
Mo = 7.0924
Tc = 7.28
Ru = 7.3605
Rh = 7.4589
Pd = 8.3369
Ag = 7.5762
Cd = 8.9938
In = 5.7864
Sn = 7.3439
Sb = 8.6084
Te = 9.0096
I = 10.4513
Xe = 12.1298
Cs = 3.8939
Ba = 5.2117
La = 5.5769
Ce = 5.5387
Pr = 5.473
Nd = 5.5250
Pm = 5.582
Sm = 5.6436
Eu = 5.6704
Gd = 6.1501
Tb = 5.8638
Dy = 5.9389
Ho = 6.0215
Er = 6.1077
Tm = 6.1843
Yb = 6.2542
Lu = 5.4259
Hf = 6.8251
Ta = 7.5496
W = 7.8640
Re = 7.8335
Os = 8.4382
Ir = 8.9670
Pt = 8.9587
Au = 9.2255
Hg = 10.4375
Tl = 6.1082
Pb = 7.4167
Bi = 7.2856
Po = 8.417
% At = ?
Rn = 10.7485
Fr = 4.0727
Ra = 5.2784
Ac = 5.17
Th = 6.3067
Pa = 5.89
U = 6.1941
Np = 6.2657
Pu = 6.0262
Am = 5.9738
Cm = 5.9915
Bk = 6.1979
Cf = 6.2817
Es = 6.42
Fm = 6.50
Md = 6.58
No = 6.65
Lr = 4.9
Rf = 6.0
)
atomic_radius: (
unit = angstrom
H = 0.30
He = 0.93
Li = 1.52
Be = 1.12
B = 0.88
C = 0.77
N = 0.70
O = 0.66
F = 0.64
Ne = 1.31
Na = 1.86
Mg = 1.60
Al = 1.43
Si = 1.17
P = 1.10
S = 1.04
Cl = 0.99
Ar = 1.74
K = 2.31
Ca = 1.97
Sc = 1.60
Ti = 1.46
V = 1.31
Cr = 1.25
Mn = 1.29
Fe = 1.26
Co = 1.25
Ni = 1.24
Cu = 1.20
Zn = 1.33
Ga = 1.22
Ge = 1.22
As = 1.21
Se = 1.17
Br = 1.14
Kr = 1.89
Rb = 2.44
Sr = 2.15
Y = 1.62
Zr = 1.48
Nb = 1.48
Mo = 1.47
Tc = 1.47
Ru = 1.46
Rh = 1.45
Pd = 1.44
Ag = 1.53
Cd = 1.48
In = 1.44
Sn = 1.40
Sb = 1.41
Te = 1.37
I = 1.33
Xe = 2.09
Cs = 2.62
Ba = 2.17
La = 1.69
Ce = 0
Pr = 0
Nd = 0
Pm = 0
Sm = 0
Eu = 0
Gd = 0
Tb = 0
Dy = 0
Ho = 0
Er = 0
Tm = 0
Yb = 0
Lu = 0
Hf = 1.65
Ta = 1.62
W = 1.60
Re = 1.56
Os = 1.52
Ir = 1.48
Pt = 1.45
Au = 1.50
Hg = 1.49
Tl = 1.48
Pb = 1.75
Bi = 1.46
Po = 1.40
At = 1.40
Rn = 2.14
Fr = 2.70
Ra = 2.20
Ac = 0
Th = 0
Pa = 0
U = 0
Np = 0
Pu = 0
Am = 0
Cm = 0
Bk = 0
Cf = 0
Es = 0
Fm = 0
Md = 0
No = 0
Lr = 0
Rf = 0
Ha = 0
)
vdw_radius: (
unit = angstrom
H = 1.20
He = 1.20
Li = 1.37
Be = 1.45
B = 1.45
C = 1.50
N = 1.50
O = 1.40
F = 1.35
Ne = 1.30
Na = 1.57
Mg = 1.36
Al = 1.24
Si = 2.10
P = 1.80
S = 1.75
Cl = 1.70
Ar = 0
K = 0
Ca = 0
Sc = 0
Ti = 0
V = 0
Cr = 0
Mn = 0
Fe = 0
Co = 0
Ni = 0
Cu = 0
Zn = 0
Ga = 0
Ge = 0
As = 0
Se = 0
Br = 2.30
Kr = 0
Rb = 0
Sr = 0
Y = 0
Zr = 0
Nb = 0
Mo = 0
Tc = 0
Ru = 0
Rh = 0
Pd = 0
Ag = 0
Cd = 0
In = 0
Sn = 2.15
Sb = 0
Te = 0
I = 2.15
Xe = 0
Cs = 0
Ba = 0
La = 0
Ce = 0
Pr = 0
Nd = 0
Pm = 0
Sm = 0
Eu = 0
Gd = 0
Tb = 0
Dy = 0
Ho = 0
Er = 0
Tm = 0
Yb = 0
Lu = 0
Hf = 0
Ta = 0
W = 0
Re = 0
Os = 0
Ir = 0
Pt = 0
Au = 0
Hg = 0
Tl = 0
Pb = 0
Bi = 0
Po = 0
At = 0
Rn = 0
Fr = 0
Ra = 0
Ac = 0
Th = 0
Pa = 0
U = 0
Np = 0
Pu = 0
Am = 0
Cm = 0
Bk = 0
Cf = 0
Es = 0
Fm = 0
Md = 0
No = 0
Lr = 0
Rf = 0
Ha = 0
)
bragg_radius: (
unit = angstrom
H = 0.25
He = 0.20
Li = 1.45
Be = 1.05
B = 0.85
C = 0.70
N = 0.65
O = 0.60
F = 0.50
Ne = 0.45
Na = 1.80
Mg = 1.50
Al = 1.25
Si = 1.10
P = 1.00
S = 1.00
Cl = 1.00
Ar = 1.00
K = 2.20
Ca = 1.80
Sc = 1.60
Ti = 1.40
V = 1.35
Cr = 1.40
Mn = 1.40
Fe = 1.40
Co = 1.35
Ni = 1.35
Cu = 1.35
Zn = 1.35
Ga = 1.30
Ge = 1.25
As = 1.15
Se = 1.15
Br = 1.15
Kr = 0.00
Rb = 2.35
Sr = 2.00
Y = 1.80
Zr = 1.55
Nb = 1.45
Mo = 1.45
Tc = 1.35
Ru = 1.30
Rh = 1.35
Pd = 1.40
Ag = 1.60
Cd = 1.55
In = 1.55
Sn = 1.45
Sb = 1.45
Te = 1.40
I = 1.40
Xe = 0.00
Cs = 2.60
Ba = 2.15
La = 1.95
Ce = 1.85
Pr = 1.85
Nd = 1.85
Pm = 1.85
Sm = 1.85
Eu = 1.85
Gd = 1.80
Tb = 1.75
Dy = 1.75
Ho = 1.75
Er = 1.75
Tm = 1.75
Yb = 1.75
Lu = 1.75
Hf = 1.55
Ta = 1.45
W = 1.35
Re = 1.35
Os = 1.30
Ir = 1.35
Pt = 1.35
Au = 1.35
Hg = 1.50
Tl = 1.90
Pb = 1.80
Bi = 1.60
Po = 1.90
At = 0.00
Rn = 0.00
Fr = 0.00
Ra = 2.15
Ac = 1.95
Th = 1.80
Pa = 1.80
U = 1.75
Np = 1.75
Pu = 1.75
Am = 1.75
Cm = 0.00
Bk = 0.00
Cf = 0.00
Es = 0.00
Fm = 0.00
Md = 0.00
No = 0.00
Lr = 0.00
Rf = 0.00
Ha = 0.00
)
maxprob_radius: (
unit = bohr
H = 1.0000
He = 0.5882
Li = 3.0769
Be = 2.0513
B = 1.5385
C = 1.2308
N = 1.0256
O = 0.8791
F = 0.7692
Ne = 0.6838
Na = 4.0909
Mg = 3.1579
Al = 2.5714
Si = 2.1687
P = 1.8750
S = 1.6514
Cl = 1.4754
Ar = 1.3333
K = 0
Ca = 0
Sc = 0
Ti = 0
V = 0
Cr = 0
Mn = 0
Fe = 0
Co = 0
Ni = 0
Cu = 0
Zn = 0
Ga = 0
Ge = 0
As = 0
Se = 0
Br = 0
Kr = 0
Rb = 0
Sr = 0
Y = 0
Zr = 0
Nb = 0
Mo = 0
Tc = 0
Ru = 0
Rh = 0
Pd = 0
Ag = 0
Cd = 0
In = 0
Sn = 0
Sb = 0
Te = 0
I = 0
Xe = 0
Cs = 0
Ba = 0
La = 0
Ce = 0
Pr = 0
Nd = 0
Pm = 0
Sm = 0
Eu = 0
Gd = 0
Tb = 0
Dy = 0
Ho = 0
Er = 0
Tm = 0
Yb = 0
Lu = 0
Hf = 0
Ta = 0
W = 0
Re = 0
Os = 0
Ir = 0
Pt = 0
Au = 0
Hg = 0
Tl = 0
Pb = 0
Bi = 0
Po = 0
At = 0
Rn = 0
Fr = 0
Ra = 0
Ac = 0
Th = 0
Pa = 0
U = 0
Np = 0
Pu = 0
Am = 0
Cm = 0
Bk = 0
Cf = 0
Es = 0
Fm = 0
Md = 0
No = 0
Lr = 0
Rf = 0
Ha = 0
)
rgb: (
default = [ 0.6 0.6 0.6 ]
H = [ 0.95 0.95 0.95 ]
C = [ 0.30 0.95 1.00 ]
N = [ 0.15 0.15 0.98 ]
O = [ 0.98 0.00 0.00 ]
F = [ 0.00 0.90 0.00 ]
Na = [ 0.55 0.60 0.60 ]
Mg = [ 0.55 0.60 0.60 ]
Al = [ 0.55 0.60 0.60 ]
Si = [ 0.90 0.70 0.10 ]
P = [ 0.90 0.20 0.70 ]
S = [ 0.90 0.90 0.00 ]
Cl = [ 0.00 0.90 0.00 ]
K = [ 0.55 0.60 0.60 ]
Ca = [ 0.55 0.60 0.60 ]
Mn = [ 0.90 0.40 0.40 ]
Fe = [ 0.90 0.25 0.10 ]
Co = [ 0.55 0.60 0.60 ]
Ni = [ 0.55 0.60 0.60 ]
Cu = [ 0.80 0.20 0.15 ]
Zn = [ 0.90 0.40 0.40 ]
Br = [ 0.90 0.00 0.90 ]
Rb = [ 0.55 0.60 0.60 ]
I = [ 0.90 0.00 0.90 ]
Pt = [ 0.90 0.25 0.10 ]
Hg = [ 0.55 0.60 0.60 ]
La = [ 0.55 0.60 0.60 ]
Ce = [ 0.55 0.60 0.60 ]
Pr = [ 0.55 0.60 0.60 ]
Nd = [ 0.55 0.60 0.60 ]
Pm = [ 0.55 0.60 0.60 ]
Sm = [ 0.55 0.60 0.60 ]
Eu = [ 0.55 0.60 0.60 ]
Gd = [ 0.55 0.60 0.60 ]
Tb = [ 0.55 0.60 0.60 ]
Dy = [ 0.55 0.60 0.60 ]
Ho = [ 0.55 0.60 0.60 ]
Er = [ 0.55 0.60 0.60 ]
Tm = [ 0.55 0.60 0.60 ]
Yb = [ 0.55 0.60 0.60 ]
Lu = [ 0.55 0.60 0.60 ]
Tl = [ 0.55 0.60 0.60 ]
X = [ 0.00 0.60 0.60 ]
Sn = [ 0.00 0.60 0.60 ]
)
)
|