The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene-Reference-Cited by-同舟云学术

The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene

Published:1987-12-15 Issue:12 Volume:87 Page:7062-7075
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Lee Timothy J.,Allen Wesley D.,Schaefer Henry F.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.453352

Reference56 articles.

1. Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

2. Formaldehyde: Ab initio MCSCF+CI transition state for H2CO → CO+H2 on the S0 surface

3. An orthogonal orbital MCSCF plus CI treatment of molecular symmetry breaking. I. The lowest 3B2 and 3A2 states of CO2

4. Fluorine peroxide (FOOF): A continuing problem for normally reliable theoretical methods

5. The structure and bonding of F2O2

Cited by 143 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. A scientific biography of Dr. Timothy J. Lee;Molecular Physics;2024-03-27

2. A failure of double hybrid density functional method: Out‐of‐plane bending vibrations for the carbon‐carbon double‐bonded molecules;International Journal of Quantum Chemistry;2024-01-04

3. Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?;Chemical Physics Letters;2023-11

4. Efficient Method for the Computation of Frozen-Core Nuclear Gradients within the Random Phase Approximation;Journal of Chemical Theory and Computation;2022-11-04

5. Gas Phase Preparation of the Elusive Monobridged Ge( μ ‐H)GeH Molecule through Nonadiabatic Reaction Dynamics;Chemistry – A European Journal;2022-01-19