Reparametrizing MNDO for Excited-State Calculations by Using ab Initio Effective Hamiltonian Theory: Application to the 2,4-Pentadien-1-iminium Cation
- 1 January 1998
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 102 (5) , 852-860
- https://doi.org/10.1021/jp9722972
Abstract
No abstract availableKeywords
This publication has 30 references indexed in Scilit:
- Highly Accurate ab Initio π-Electron Hamiltonians for Small Protonated Schiff BasesThe Journal of Physical Chemistry, 1996
- Applications of multireference perturbation theory to potential energy surfaces by optimal partitioning of H: Intruder states avoidance and convergence enhancementThe Journal of Chemical Physics, 1995
- Ab Initio Computation of Semiempirical .pi.-Electron Methods. 4. True and Approximate Effective Hamiltonians for Hexatriene and Related Conjugated PolyenesThe Journal of Physical Chemistry, 1995
- Ab initiocomputation of semiempirical π-electron methods. III. The benzene molecule, the zero-differential-overlap approximation, and the transferability of parametersThe Journal of Chemical Physics, 1994
- Ab initio computation of semiempirical π-electron methods. II. Transferability of ℋν parameters between ethylene, trans-butadiene, and cyclobutadieneThe Journal of Chemical Physics, 1994
- Ab initiocomputation of semiempirical π-electron methods. I. Constrained, transferable valence spaces in ℋν calculationsThe Journal of Chemical Physics, 1994
- Ab Initio Vertical Ionization Potentials of trans-Butadiene and Cyclobutadiene Using the Effective Valence Shell Hamiltonian MethodThe Journal of Physical Chemistry, 1994
- Ab initio study of cyclobutadiene using the effective valence shell Hamiltonian methodThe Journal of Chemical Physics, 1993
- The correlated pi-Hamiltonian of trans-butadiene as calculated by the ab initio effective valence shell Hamiltonian method: Comparison with semiempirical modelsThe Journal of Chemical Physics, 1983
- AB initio treatments of quasidegenerate many-body perturbation theory within the effective valence shell Hamiltonian formalismThe Journal of Physical Chemistry, 1982