| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383309 | Chemical Physics Letters | 2012 | 9 Pages |
Abstract
⺠A very fast and accurate method is presented for QM/MM simulation of solutions. ⺠The quantum energy in the solvent electric field is determined from precalculated quantities. ⺠Precalculated generalized moments and polarizabilities allow fast quantum energy calculation. ⺠Our method is four orders of magnitude faster than the recalculation of the quantum energy. ⺠The method is virtually exact with polarizabilities included; without them, errors are â¼20 kJ/mol.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Tomasz Janowski, Krzysztof Wolinski, Peter Pulay,