Hello there! I would like to compute SAPT0 energy of two ligands in presence of external point charges. I am using the following input:
memory 1450 gb
molecule so2 {
0 1
O 156.6570000000000107 192.6939999999999884 160.7439999999999998
...
C 156.2700000000000102 192.2719999999999914 161.8470000000000084
--
+1 1
C 164.3309999999999889 178.2439999999999998 171.1579999999999870
...
N 164.2500000000000000 179.5480000000000018 171.8149999999999977
units angstrom
}
set globals {
basis STO-3G
guess sad
scf_type df
sad_print 2
d_convergence 11
puream true
print 1
FREEZE_CORE true
}
external_potentials = np.array([
-0.834,1.649232019048,0.0,-2.356023604706,
0.417,0.544757019107,0.0,-3.799961446760,
0.417,0.544757019107,0.0,-0.912085762652]).reshape((-1, 4))
# convert coordinates columns to bohr
external_potentials[:,[1,2,3]] /= psi_bohr2angstroms
energy('ssapt0', external_potentials=external_potentials)
but I am getting the following error message:
Set no_com/no_reorient/symmetry c1 by hand for PE or external potentials on non-Cartesian molecules.
The error message does not occure if I change ‘ssapt0’ to ‘scf’.
Please let me know if you have any idera how to overcome this problem. Thank you!