/usr/share/psi/samples/mp2-def2/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
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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 | #! Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
E_cp = -13.1 ##kJ/mol (L. Chen, F. Cao, H. Sun, International Journal of Quantum Chemistry 2013, 113, 2261-2266)
molecule {
0 1
C 0.7472526 -1.3376296 -0.1294481
C 2.1138787 -1.1759945 0.0072903
C 2.3743733 0.2167009 0.0369708
C 1.1595896 0.8666464 -0.0824524
N 0.1897954 -0.0908731 -0.1877630
H -0.7952679 0.0948027 -0.2467455
H 0.1412757 -2.2237390 -0.1929500
H 2.8361537 -1.9712660 0.0709342
H 3.3345426 0.6941783 0.1277415
H 0.9152769 1.9136518 -0.1047862
--
0 1
C 1.6830180 -0.4403696 3.1117942
O 0.5425545 -0.2216001 2.9779653
O 2.8186228 -0.6587208 3.2810031
units angstrom
}
set globals {
basis def2-tzvpp
}
e_cp = cp('mp2')
clean()
ie = psi_hartree2kcalmol*psi_cal2J*(e_cp)
compare_values(E_cp,ie,1,"CP corrected Binding Energy for C4H5N with CO2")
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