A carregar...
Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Compelexes
Analytic first derivative expression of opposite-spin (OS) ansatz adapted quartic scaling doubly hybrid XYGJ-OS functional is derived and implemented into Q-Chem. The resulting algorithm scales quartically with system size as in OS-MP2 gradient, by utilizing the combination of Laplace transformation...
Na minha lista:
| Main Authors: | , , , |
|---|---|
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
|
| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3650862/ https://ncbi.nlm.nih.gov/pubmed/23671408 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400050d |
| Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|