Research:Penetration

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Revision as of 23:07, 21 April 2025 by Eew947 (talk | contribs) (Created page with "==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: ... ==SAPT energy for dimer interactions== ===SAPT2+0 methods=== ===SAPT energy data and structures=== ==CP parameter fitting== ...")
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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: 

...

SAPT energy for dimer interactions

SAPT2+0 methods

SAPT energy data and structures

CP parameter fitting

...

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