Journal ArticleDOI
Contribution of atomic orbital integrals to symmetry orbital integrals
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This article is published in Journal of Chemical Physics.The article was published on 1973-04-01. It has received 134 citations till now. The article focuses on the topics: Slater integrals & Slater-type orbital.read more
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Journal ArticleDOI
A double many‐body expansion of the two lowest‐energy potential surfaces and nonadiabatic coupling for H3
António J. C. Varandas,António J. C. Varandas,Franklin B. Brown,Franklin B. Brown,C. Alden Mead,Donald G. Truhlar,Normand C. Blais +6 more
TL;DR: In this article, a consistent analytic representation of the two lowest potential energy surfaces for H3 and their nonadiabatic coupling is presented, which is fit to ab initio calculations published previously by Liu and Siegbahn.
Journal ArticleDOI
A progress report on the status of the COLUMBUS MRCI program system
Ron Shepard,Isaiah Shavitt,Russell M. Pitzer,Donald C. Comeau,Melanie Jane Miller Pepper,Hans Lischka,Péter G. Szalay,Reinhart Ahlrichs,Franklin B. Brown,Jian‐Guo ‐G Zhao +9 more
TL;DR: A new method for computing analytic energy gradients for MRSDCI wave functions is discussed, which avoids the “coupled perturbed MCSCF” solutions for each coordinate direction, and avoids the transformation of any derivative-integral quantities from the AO to the MO basis.
Journal ArticleDOI
Relativistic quantum-chemistry - the molfdir program package
TL;DR: In this article, the Dirac-Fock-CI method is reviewed and the MOLFDIR program suite that was developed for calculations of this type on molecular systems is described in detail.
Book ChapterDOI
Intermolecular and Intramolecular Potentials: Topographical Aspects, Calculation, and Functional Representation via A Double Many‐Body Expansion Method
Book ChapterDOI
The Method of Configuration Interaction
TL;DR: The correlation energy as mentioned in this paper is defined as the difference between the Hartree-Fock (HF) limit energy and the exact solution of the nonrelativistic Schrodinger equation.
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