A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches-Reference-Cited by-同舟云学术

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

Published:2014-04-28 Issue:16 Volume:140 Page:164115
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Sharada Shaama Mallikarjun,Bell Alexis T.,Head-Gordon Martin

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4871660

Reference36 articles.

1. Implementation of analytic derivative methods in quantum chemistry

2. An implementation of analytic second derivatives of the gradient‐corrected density functional energy

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4. Walking on potential energy surfaces

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