Cartesian internal coordinates: translational and rotational invariance
- 15 September 1987
- journal article
- Published by Elsevier in Chemical Physics
- Vol. 116 (3) , 369-379
- https://doi.org/10.1016/0301-0104(87)80205-7
Abstract
No abstract availableKeywords
This publication has 29 references indexed in Scilit:
- MC SCF molecular gradients and hessians: Computational aspectsChemical Physics, 1984
- First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomialsThe Journal of Chemical Physics, 1984
- Second and third derivatives of variational energy expressions: Application to multiconfigurational self-consistent field wave functionsThe Journal of Chemical Physics, 1983
- Relationships among derivatives of the integrals in the calculation of the gradient of the electronic energy with respect to the nuclear coordinatesThe Journal of Chemical Physics, 1981
- Molecular symmetry. III. Second derivatives of electronic energy with respect to nuclear coordinatesThe Journal of Chemical Physics, 1981
- Variational transition-state theoryAccounts of Chemical Research, 1980
- Reaction path Hamiltonian for polyatomic moleculesThe Journal of Chemical Physics, 1980
- Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinatesThe Journal of Chemical Physics, 1978
- Efficient determination and characterization of transition states using ab-initio methodsChemical Physics Letters, 1977
- Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and n-Alkane MoleculesThe Journal of Chemical Physics, 1968