On the evaluation of analytic energy derivatives for correlated wave functions
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.447489
Reference38 articles.
1. Configuration interaction calculations on the nitrogen molecule
2. Ab initioconfiguration interaction studies of the π-electron states of benzene
3. Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems
4. Configuration-interaction study of atoms. I. Correlation energies of B, C, N, O, F, and Ne
5. PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed‐shell states
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