|
|||||
|
|
Calculation of wave‐functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation |
|
| Authors: | György G. Ferenczy |
| Affiliation: | MTA‐SE Molecular Biophysics Research Group, Department of Biophysics and Radiation Biology, Semmelweis University, 1094 Budapest, T?zoltóu. 37‐47, Hungary |
| Abstract: | |
| Keywords: | mixed quantum mechanics/molecular mechanics mixed quantum mechanics/quantum mechanics frozen localized orbital Huzinaga equation |