Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding.

Kolodzeiski, Elena; Stein, Christopher J

Kolodzeiski, Elena; Stein, Christopher J.

Afiliação

Kolodzeiski E; Technical University of Munich, TUM School of Natural Sciences, Department of Chemistry, Lichtenbergstr. 4, Garching D-85748, Germany.
Stein CJ; Technical University of Munich, TUM School of Natural Sciences, Department of Chemistry, Lichtenbergstr. 4, Garching D-85748, Germany.

J Chem Theory Comput ; 19(19): 6643-6655, 2023 Oct 10.

Article em En | MEDLINE | ID: mdl-37775093

Texto completo

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10569175
https://dx.doi.org/10.1021/acs.jctc.3c00653

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10569175
https://dx.doi.org/10.1021/acs.jctc.3c00653

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article