We introduce error weighting functions into the perturbative Monte Carlo method for use with a hybrid ab initio quantum ลฝ . mechanicsrmolecular mechanics QMrMM potential. The perturbative Monte Carlo approach introduced earlier provides a means to reduce the number of full SCF calculations in simula
Efficiency of Monte Carlo perturbation calculations
โ Scribed by Eberhard Seifert
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 332 KB
- Volume
- 159
- Category
- Article
- ISSN
- 0029-5493
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