Dear Psi4 developers, dear Psi4 community,
I was trying to run an I-SAPT calculation and as soon as I know it is still necessary to rewrite the input file because of the multiplicity problem. So I adjusted my molecule description according to the example (pentandiol) given (see below). However, the calculation quickly stops with an error.
I am wondering what is meant by “fragment seperators” and if I set the fragment multipicities in the right way. The molecule has a C3 symmetry with 3 dispersion donating fragment to study and one connecting fragment (similar to NEt3).
Could somebody maybe help?
Or is there any tool to create the modified input automatically?
Thanks a lot!!!
Lukas
mol = psi4.core.Molecule.from_arrays(
elez=[8, 6, 1, 1, 1, 8, 6, 1, 1, 1, 8, 6, 1, 1, 1, 7, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1],
fragment_separators=[2, 4],
fix_com=True,
fix_orientation=True,
fix_symmetry=‘c1’,
fragment_multiplicities=[2, 2, 2, 1],
molecular_charge=1,
molecular_multiplicity=1,
geom= [
-0.45866 , -2.15330 , -3.80817,
0.70159 , -2.28860 , -4.60013,
1.48910 , -2.83480 , -4.07061,
1.06111 , -1.28769 , -4.82610,
0.49058 , -2.80376 , -5.54193,
-1.34854 , 0.46237 , -1.47948,
-1.21247 , 1.61090 , -2.28799,
-0.16614 , 1.90550 , -2.26147,
-1.81823 , 2.44199 , -1.91480,
-1.49525 , 1.41012 , -3.32651,
1.10356 , -2.01335 , -0.58728,
2.13986 , -1.16361 , -0.14535,
2.72819 , -0.88735 , -1.01709,
1.74556 , -0.25239 , 0.31638,
2.79537 , -1.66442 , 0.57338,
-1.54913 , -2.27142 , -1.27042,
-0.79931 , -1.67336 , -1.65916,
-2.11464 , -3.03423 , -2.42734,
-1.02539 , -3.36733 , -3.42490,
-2.55238 , -1.34874 , -0.65284,
-2.64108 , -0.05718 , -1.43837,
-0.89575 , -3.16125 , -0.25957,
0.24006 , -2.43009 , 0.42463,
-2.60810 , -3.92854 , -2.04657,
-2.86503 , -2.40428 , -2.90291,
-0.27867 , -4.04394 , -2.98373,
-1.48135 , -3.90748 , -4.26523,
-2.22784 , -1.13526 , 0.36498,
-3.51099 , -1.86523 , -0.60141,
-3.04456 , -0.22857 , -2.44788,
-3.34965 , 0.60658 , -0.92505,
-0.50947 , -4.03460 , -0.78324,
-1.65351 , -3.49675 , 0.44863,
0.71827 , -3.11870 , 1.13381,
-0.13536 , -1.57997 , 1.01318])
activate(mol)
=> Standard Options <=
set {
basis jun-cc-pvdz
scf_type df
guess sad
freeze_core true
fisapt_do_plot true # For extra analysis
}
energy(‘fisapt0’)