I have not been able to use PCMsolver with calculations involving ghost atoms. Segmentation fault. Is there an easy fix?
Input:
molecule mol {
0 1
O -1.500384972212 -0.043806579296 0.004812880470
H -1.820382142212 0.859029460704 -0.016618089530
H -0.540667862212 0.054375180704 0.000089620470
- -
0 1
O 1.422682147788 0.038970470704 -0.004508899530
H 1.799303757788 -0.399409589296 0.761615480470
H 1.794946457788 -0.437242499296 -0.749911409530
symmetry c1
}
set {
basis aug-cc-pVTZ
guess sad
freeze_core true
pcm true
pcm_scf_type total
}
pcm = {
Units = Angstrom
Medium {
SolverType = IEFPCM
Solvent = water
}
Cavity {
RadiiSet = UFF
Type = GePol
Scaling = False
Area = 0.3
Mode = Implicit
}
}
energy(‘mp2’, bsse_type=‘cp’)