## Abstract A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with Hartree‐Fock, density functional theory (DFT), and post‐HF (RIMP2, MP2, CCSD) capability has been implemented in the CHARMM and Q‐Chem software packages. In addition, we have modified CHARMM and Q‐Ch
The QM-MM interface for CHARMM-deMon
✍ Scribed by Bogdan Lev; Rui Zhang; Aurélien de la Lande; Dennis Salahub; Sergei Yu Noskov
- Book ID
- 111700580
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 404 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0192-8651
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