AB‐INITIO MODPOT/VRDDO/MERGE CALCULATIONS ON LARGE BIOMEDICAL MOLECULES AND ELECTROSTATIC MOLECULAR POTENTIAL CONTOUR MAPS*
- 1 May 1981
- journal article
- Published by Wiley in Annals of the New York Academy of Sciences
- Vol. 367 (1) , 452-477
- https://doi.org/10.1111/j.1749-6632.1981.tb50584.x
Abstract
No abstract availableKeywords
This publication has 46 references indexed in Scilit:
- Molecular calculations with the nonempirical ab initioMODPOT, VRDDO, and MODPOT/VRDDO procedures. XI. Theoretical study of the [C6H5OH ⃛OC6H5]− molecular complex: Ab initioMODPOT/VRDDO calculations and electrostatic molecular potential contour mapsInternational Journal of Quantum Chemistry, 1980
- Basis set superposition effect on difference electrostatic molecular potential contour mapsInternational Journal of Quantum Chemistry, 1980
- Quantum chemical and physicochemical influences on structure-activity relations and drug designInternational Journal of Quantum Chemistry, 1979
- Molecular calculations with theMODPOT,VRDDO, andMODPOT/VRDDO procedures. IV. Boron hydrides and carboranesInternational Journal of Quantum Chemistry, 1977
- Atomic and molecular calculations with the model potential method. IVThe Journal of Chemical Physics, 1976
- Gaussian basis sets suitable for accurate valence-shell calculations using the model potential methodThe Journal of Chemical Physics, 1975
- Charge-conserving integral approximations for ab initio quantum chemistryThe Journal of Chemical Physics, 1974
- Theta-Function overlap approximation applied to the energy of cyclic polyenesInternational Journal of Quantum Chemistry, 1971
- Convergence studies in configuration interaction calculationsInternational Journal of Quantum Chemistry, 1968
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951