The effects of optimization and scaling of AO exponents on molecular properties
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.434387
Reference12 articles.
1. Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set
2. Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set
3. Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
4. Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients
5. The interdependence and optimization of Gaussian function representations for the fluorine atom
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1. Simultaneous optimization of GTF exponents and their centers with fully variational treatment of Hartree-Fock molecular orbital calculation;International Journal of Quantum Chemistry;1999
2. Full variational molecular orbital method: Application to the positron-molecule complexes;INT J QUANTUM CHEM;1998
3. An extension of ab initio molecular orbital theory to nuclear motion;Chemical Physics Letters;1998-07
4. Full variational molecular orbital method: Application to the positron-molecule complexes;International Journal of Quantum Chemistry;1998
5. Gradient optimization of polarization exponents inab initio MO calculations on H2SO ? HSOH and CH3SH ? CH2SH2;Theoretica Chimica Acta;1990
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