Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

Journal of Chemical Theory and Computation
Jie J BaoDonald G Truhlar

Abstract

Multireference methods such as multistate complete active space second-order perturbation theory (MS-CASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) can be very accurate, but they have the disadvantage that they are not black-box methods, and finding a good active space for the reference wave function often requires nonsystematic procedures based on intimate knowledge of the system under study. In this paper, we propose a scheme called the ABC scheme, which is a three-step calculation using three parameters, for automatic selection (without looking at the orbitals and without using any knowledge of the specific system at hand) of the active space (including both the size of the active space and the orbitals in the active space) for MS-CASPT2 or MC-PDFT calculations, and we report tests of the scheme on the first five excitation energies for a set of ten doublet radicals. The results show that the ABC scheme is very successful for both MS-CASPT2 and MC-PDFT for all ten systems considered here.

References

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Citations

Apr 15, 2020·Journal of Computational Chemistry·Ruocheng Han, Sandra Luber
Apr 4, 2020·The Journal of Chemical Physics·Shuhang J LiDonald G Truhlar
Jun 8, 2019·Journal of Computational Chemistry·Christopher J Stein, Markus Reiher
Jan 10, 2020·The Journal of Chemical Physics·Joshua W Hollett, Pierre-François Loos
Oct 15, 2018·The Journal of Chemical Physics·Matthew WelbornThomas F Miller
Jul 25, 2018·The Journal of Chemical Physics·Francesco A Evangelista
May 24, 2019·The Journal of Chemical Physics·David A KreplinHans-Joachim Werner
Jan 23, 2021·The Journal of Chemical Physics·Nan He, Francesco A Evangelista
Mar 10, 2021·The Journal of Chemical Physics·Benjamin G LevineYinan Shu
Apr 17, 2021·Journal of Chemical Theory and Computation·Daniel S King, Laura Gagliardi
Apr 22, 2021·Annual Review of Physical Chemistry·Prachi SharmaLaura Gagliardi
Jul 28, 2021·Journal of Chemical Theory and Computation·Yibo LeiWenjian Liu
Nov 11, 2020·Journal of Chemical Theory and Computation·Zsuzsanna Tóth, Peter Pulay
Jul 10, 2020·Journal of Chemical Theory and Computation·Abhishek Khedkar, Michael Roemelt
Sep 12, 2019·Journal of Chemical Theory and Computation·Ignacio Fdez GalvánRoland Lindh
Dec 12, 2018·Journal of Chemical Theory and Computation·Michał HapkaKatarzyna Pernal
Jul 26, 2018·Chemical Reviews·Soumen GhoshDonald G Truhlar
Sep 9, 2020·The Journal of Physical Chemistry. a·Jingxiang ZouWei-Hai Fang
Jan 29, 2019·Journal of Chemical Theory and Computation·Elvira R Sayfutyarova, Sharon Hammes-Schiffer
Feb 23, 2019·The Journal of Physical Chemistry. a·Sudip Chattopadhyay
May 7, 2019·Journal of Chemical Theory and Computation·Abhishek Khedkar, Michael Roemelt
Nov 28, 2018·Journal of Chemical Theory and Computation·Qingchun WangShuhua Li
Mar 3, 2020·Journal of Chemical Theory and Computation·WooSeok JeongLaura Gagliardi

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