Lanean...
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems
An efficient analytical energy gradient algorithm for the cluster-in-molecule (CIM) second order Møller–Plesset perturbation theory (MP2) method is presented. In our algorithm, the gradient contributions from the nonseparable term of the two-body density matrix on a given atom is extracted from calc...
Gorde:
| Argitaratua izan da: | J Chem Theory Comput |
|---|---|
| Egile Nagusiak: | , , , , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
2019
|
| Gaiak: | |
| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6827198/ https://ncbi.nlm.nih.gov/pubmed/31091102 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00259 |
| Etiketak: |
Etiketa erantsi
Etiketarik gabe, Izan zaitez lehena erregistro honi etiketa jartzen!
|