Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps-Reference-Cited by-同舟云学术

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Highly Efficient Algorithms for CIS Type Excited State Wave Function Overlaps

Published:2019-04-30 Issue:6 Volume:15 Page:3461-3469
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Sapunar Marin¹^ORCID,Piteša Tomislav¹,Davidović Davor¹,Došlić Nadja¹

Affiliation:

1. Centre for Informatics and Computing, Rudjer Bošković Institute, Zagreb 10000, Croatia

Funder

European Regional Development Fund

Hrvatska Zaklada za Znanost

Foundation of the Croatian Academy of Sciences and Arts

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00235

Reference64 articles.

1. Quasi-diabatic states and dynamical couplings from ab initio CI calculations: a new proposal

2. Effective Hamiltonians and Pseudo-Operators as Tools for Rigorous Modelling

3. Approximately diabatic states from block diagonalization of the electronic Hamiltonian

4. Quasidiabatic states fromabinitiocalculations by block diagonalization of the electronic Hamiltonian: Use of frozen orbitals

5. Direct construction of diabatic states in the CASSCF approach. Application to the conical intersection of the 1A2 and 1B1 excited states of ozone

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