An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties-Reference-Cited by-同舟云学术

An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties

Published:2010-03-02 Issue:4 Volume:6 Page:1028-1047
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Coriani Sonia¹,Kjærgaard Thomas,Jørgensen Poul,Ruud Kenneth²,Huh Joonsuk,Berger Robert

Affiliation:

1. Dipartimento di Scienze Chimiche, Università degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste, Italy and Centre for Theoretical and Computational Chemistry, University of Oslo, P.O. Box 1033, N-0315, Blindern, Norway

2. Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct900506c

Reference69 articles.

1. Simple derivation of the potential energy gradient for an arbitrary electronic wave function

2. Vibrational Raman optical activity calculations using London atomic orbitals

3. Time-dependent Hartree–Fock schemes for analytical evaluation of the Raman intensities

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