A hybrid technique of orthonormality constrained orbital optimization inSCF calculations
Author:
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
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1. Basicity of some proto-typical carbonyls in the ground and some low lying excited states: Application of the orthogonal gradient method of orbital optimization in an INDO-MC-SCF framework-I;Proceedings / Indian Academy of Sciences;1993-06
2. On the usefulness of generalised quantum chemical valence parameters in monitoring the course of a chemical reaction: A case study of the photochemical decomposition of HNO in excited states;Proceedings / Indian Academy of Sciences;1989-10
3. Macroscopic solvation of molecules in excited states: An MCSCF model including solvent polarization effects-I;Proceedings / Indian Academy of Sciences;1989-06
4. Structural features of some small carbonyls in the1,3n? states: An mcscf study;International Journal of Quantum Chemistry;1986-06
5. Applications of a novel algorithm for the calculation ofMCSCF wavefunction: a look into possible avenues of convergence acceleration;Journal of Chemical Sciences;1986-02
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