AB INITIO ANALYTIC FORCE CONSTANT USING SPHERICAL GAUSSIAN FUNCTION

DOI10.1142/S0129183102003139MaRDI QIDQ3368587zbMATH OpenFDO

Authors A. H. Pakiari, M. Solimannejad

Publication date 31 January 2006

Published in International Journal of Modern Physics C (Search for Journal in Brave)

zbMATH Keywords

diatomic moleculesGaussian functionsecond derivativeforce constant

Mathematics Subject Classification ID

Coherent states (81R30) Molecular physics (81V55) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Recommendations

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Cites work

• The electrostatic calculation of molecular energies - I. Methods of calculating molecular energies

Cited in

(5)

• Implementation of analytical Hartree-Fock gradients for periodic systems
• The Gaussian Approximation Potential
• Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces.
• Analytical first derivatives of the RE-squared interaction potential
• Analytic second-order energy derivatives in natural orbital functional theory

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