Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors-Reference-Cited by-同舟云学术

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors

Published:2017-09-07 Issue:9 Volume:147 Page:094104
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Fales B. Scott¹,Shu Yinan²,Levine Benjamin G.¹^ORCID,Hohenstein Edward G.³⁴^ORCID

Affiliation:

1. Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA

2. Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA

3. Department of Chemistry and Biochemistry, City College of New York, New York, New York 10031, USA

4. Ph.D. Program in Chemistry, The Graduate Center of the City University of New York, New York, New York 10016, USA

Funder

Martin & Michele Cohen Fund for Science

National Science Foundation (NSF)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.5000476

Reference79 articles.

1. A conical intersection mechanism for the photochemistry of butadiene. A MC-SCF study

2. Potential-energy surfaces for ultrafast photochemistry Static and dynamic aspects

3. Applying Direct Molecular Dynamics to Non-Adiabatic Systems

4. Isomerization Through Conical Intersections

5. Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer

Cited by 25 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. Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory;Journal of Chemical Theory and Computation;2024-01-30

2. Elucidating the molecular orbital dependence of the total electronic energy in multireference problems;The Journal of Chemical Physics;2022-05-21

3. Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals;The Journal of Chemical Physics;2022-03-28

4. From Fredholm to Schrödinger via Eikonal: A New Formalism for Revealing Unknown Properties of Natural Orbitals;Journal of Chemical Theory and Computation;2021-10-21

5. An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark;The Journal of Chemical Physics;2021-07-07