NASA technical memorandum contains tables of estimated Hartree-Fock wave functions for atoms lithium through neon and potassium through krypton. Sets contain optimized Gaussian-type orbital exponents and coefficients, and near Hartree-Fock quality. Orbital exponents optimized by minimizing restricted Hartree-Fock energy via scaled Newton-Raphson scheme in which Hessian evaluated numerically by use of analytically determined gradients.
Tables Of Gaussian-Type Orbital Basis Functions
NASA Tech Briefs ; 16 , 10
1992-10-01
Miscellaneous
No indication
English
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