Development of a restricted open shell Kohn–Sham program and its application to a model heme complex
- 1 September 1998
- journal article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 451 (1-2) , 109-119
- https://doi.org/10.1016/s0166-1280(98)00164-x
Abstract
No abstract availableKeywords
Funding Information
- Ministry of Education, Culture, Sports, Science and Technology
This publication has 24 references indexed in Scilit:
- Pinnacle: An approach toward object oriented quantum chemistryInternational Journal of Quantum Chemistry, 1995
- Density functional calculations on first-row transition metalsThe Journal of Chemical Physics, 1994
- A study of O3, S3, CH2, and Be2 using Kohn–Sham theory with accurate quadrature and large basis setsThe Journal of Chemical Physics, 1993
- Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validationCanadian Journal of Chemistry, 1992
- Compact basis sets for LCAO‐LSD calculations. Part I: Method and bases for Sc to ZnJournal of Computational Chemistry, 1985
- Refined structure of cytochrome c3 at 1.8 Å resolutionJournal of Molecular Biology, 1984
- Ab initio molecular orbital calculation of fe‐porphine with a double zeta basis setInternational Journal of Quantum Chemistry, 1981
- Ground-state thermomechanical properties of some cubic elements in the local-density formalismPhysical Review B, 1975
- A monomolecular electron transfer chain: structure and function of cytochrome c3Biochimica et Biophysica Acta (BBA) - Reviews on Bioenergetics, 1974
- Coupling Operator Method in the SCF TheoryThe Journal of Chemical Physics, 1969