Direct minimisation of the energy functional in some open-shell LCAO calculations on atoms
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference9 articles.
1. Multi-configurationSCF calculations on LiH
2. Function minimization by conjugate gradients
3. A Rapidly Convergent Descent Method for Minimization
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2. Direct calculation of the one-electron density matrix for closed-shell systems;The Journal of Chemical Physics;2000
3. Gradient optimization of polarization exponents inab initio MO calculations on H2SO ? HSOH and CH3SH ? CH2SH2;Theoretica Chimica Acta;1990
4. Energy-optimized GTO basis sets for LCAO Calculations. A Gradient Approach;Journal of Computational Chemistry;1986-08
5. Exponent optimization by uniform scaling technique;The Journal of Chemical Physics;1985-02
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