AB INITIO ANALYTIC FORCE CONSTANT USING SPHERICAL GAUSSIAN FUNCTION

DOI10.1142/S0129183102003139zbMATH Open1081.81577MaRDI QIDQ3368587FDOQ3368587

Authors: A. H. Pakiari, M. Solimannejad 

Publication date: 31 January 2006

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

Recommendations

• Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces.
• Analytic second-order energy derivatives in natural orbital functional theory
• Implementation of analytical Hartree-Fock gradients for periodic systems
• scientific article; zbMATH DE number 1082064
• Numerical aspects of the calculation of molecular force fields from experimental data

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)

Cites Work

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

Cited In (5)

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

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