Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons

Physical Chemistry Chemical Physics : PCCP
Abdul Rehaman Moughal ShahiLaura Gagliardi

Abstract

Multiconfigurational second-order perturbation theory based on either a complete active space reference wave function (CASSCF/CASPT2) or a restricted active space reference wave function (RASSCF/RASPT2) has been applied to compute one-electron ionization potentials and vertical electronic energy differences of oligomers of length n formed from ethylene (n = 1-10), acetylene (n = 1-5), and phenylene (n = 1-3) subunits. The RASSCF/RASPT2 approach offers an accuracy similar to CASSCF/CASPT2 at significantly reduced computational expense (both methods show good agreement with experimental data where available). It is shown that RASPT2 extends the range of CASPT2-like approaches by permitting the use of larger active spaces.

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Citations

Oct 22, 2013·Physical Chemistry Chemical Physics : PCCP·Gaia TomaselloGiorgio Orlandi
Aug 3, 2011·The Journal of Chemical Physics·Dongxia MaLaura Gagliardi
Jan 26, 2011·The Journal of Chemical Physics·Giovanni Li ManniLaura Gagliardi
Feb 24, 2011·The Journal of Chemical Physics·Qian PengZhigang Shuai
Jun 9, 2016·Journal of Chemical Theory and Computation·Dongxia MaLaura Gagliardi
Mar 26, 2015·Physical Chemistry Chemical Physics : PCCP·A E Torres, S Fomine
Jul 22, 2014·Journal of Computational Chemistry·Pooria FarahaniFrancesco Aquilante
Mar 1, 2016·Chemical Science·Samuel O OdohLaura Gagliardi
Jul 11, 2012·Chemical Society Reviews·Dongqi WangZhifang Chai
Mar 25, 2010·The Journal of Physical Chemistry. a·Ivan InfanteLaura Gagliardi
Jan 8, 2013·Journal of Chemical Theory and Computation·Jonas BoströmRoland Lindh
Jan 8, 2013·Journal of Chemical Theory and Computation·Vicenta SauriDaniel Roca-Sanjuán
Aug 13, 2013·Journal of Chemical Theory and Computation·Giovanni Li ManniLaura Gagliardi
Jan 10, 2012·Journal of Chemical Theory and Computation·Daniel Escudero, Leticia González
Oct 11, 2011·Journal of Chemical Theory and Computation·Fan WeiJun Li
Nov 13, 2012·Journal of Chemical Theory and Computation·Csaba DadayClaudia Filippi
Nov 18, 2015·Journal of Chemical Theory and Computation·Rebecca K CarlsonLaura Gagliardi
Jun 14, 2011·Journal of Chemical Theory and Computation·Fernando RuipérezIvan Infante
Sep 28, 2021·Physical Chemistry Chemical Physics : PCCP·Svetlana M SudarkovaSergey A Kovalenko

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