Research:Penetration
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Multipoles for monomers
From poltype:
~pren/poltype-1.1.3-dev/poltype.py.0.1 -s *.sdf -n 8 -m 6000MB -M 120GB --do-tor-qm-opt --espbasisset=aug-cc-pvtz &
Files are in:
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SAPT energy for dimer interactions
SAPT2+0 methods
SAPT energy data and structures
CP parameter fitting
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