Higher analytic derivatives. I. A new implementation for the third derivative of the SCF energy
- 1 August 1991
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 40 (2) , 179-199
Abstract
This is the first of a series of papers on the ab initio calculation of the second, third, and fourth derivatives of the energy with respect to nuclear coordinates. The knowledge of these derivatives yields anharmonic spectroscopic constants. Here, we present efficient formulae for the analytic evaluation of these derivatives for closed‐shell SCF wave functions. We discuss our implementation of the third derivative formula, in particular the integral and vectorization procedures. Applications are reported for H2S, CHOF, and HCCF.Keywords
This publication has 36 references indexed in Scilit:
- Vibrational overtone spectra of monofluoroacetylene: a preliminary reportMolecular Physics, 1990
- The anharmonic potential function of methylene fluoride. SCF a b i n i t i o computations of the cubic force field and analysis of vibration–rotation interaction constantsThe Journal of Chemical Physics, 1988
- The accurate calculation of molecular properties by ab initio methodsJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1988
- Spectroscopy and intramolecular dynamics of highly excited vibrational states of NH3Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1988
- Analytical Derivative Methods in Quantum Chemistry1987
- Accurate ab initio prediction of molecular geometries and spectroscopic constants, using SCF and MP2 energy derivativesJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1987
- Multireference CI gradients and MCSCF second derivativesThe Journal of Chemical Physics, 1984
- Computation of electron repulsion integrals using the rys quadrature methodJournal of Computational Chemistry, 1983
- Evaluation of molecular integrals over Gaussian basis functionsThe Journal of Chemical Physics, 1976
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1969