Integrated Molecular Orbital Method with Harmonic Cap for Molecular Forces and Its Application to Geometry Optimization and the Calculation of Vibrational Frequencies-Reference-Cited by-同舟云学术

Integrated Molecular Orbital Method with Harmonic Cap for Molecular Forces and Its Application to Geometry Optimization and the Calculation of Vibrational Frequencies

Published:1998-02-18 Issue:11 Volume:102 Page:1895-1898
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Corchado José C.¹,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp9800463

Reference27 articles.

1. Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules

2. A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

3. Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights

4. Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

5. Variational transition-state theory and semiclassical tunnelling calculations with interpolated corrections: a new approach to interfacing electronic structure theory and dynamics for organic reactions

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