Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems

The Journal of Chemical Physics
Sudip ChattopadhyayUttam Sinha Mahapatra

Abstract

The improved virtual orbital (IVO) complete active space configuration interaction (CASCI) based multiconfigurational quasidegenerate perturbation theory (MCQDPT) and its single-root version (termed as MRMPPT) are applied to assess the efficacy and the reliability of these two methods. Applications involve the ground and/or excited state potential energy curves (PECs) of N(2), LiF, and C(4)H(6) (butadiene) molecules, systems that are sufficiently complex to assess the applicability of these methods. The ionic-neutral curve crossing involving the lowest two (1)Sigma(+) states of LiF molecule is studied using the IVO-MCQDPT method, while its single-root version (IVO-MRMPPT) is employed to study the ground state PEC for isomerization of butadiene and to model the bond dissociation of N(2) molecule. Comparisons with the standard methods (full CI, coupled cluster with singles and doubles, etc.) demonstrate that the IVO-based MRMPPT and MCQDPT approaches provide smooth and reliable PECs for all the systems studied. The IVO-CASCI method is explored to enable geometry optimization for ground state of C(4)H(6) using numerical energy gradients. The ground spectroscopic constants of N(2) and LiF determined using the numerical gradient bas...Continue Reading

References

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Citations

Mar 23, 2011·Physical Chemistry Chemical Physics : PCCP·Sudip ChattopadhyayKarl F Freed
Oct 18, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sudip ChattopadhyayUttam Sinha Mahapatra
Mar 6, 2015·Journal of Computational Chemistry·Sudip ChattopadhyayUttam Sinha Mahapatra
Apr 2, 2018·The Journal of Chemical Physics·Chenyang Li, Francesco A Evangelista
Feb 16, 2010·The Journal of Physical Chemistry. a·Uttam Sinha MahapatraRajat K Chaudhuri
Mar 28, 2013·The Journal of Physical Chemistry. a·Rajat K ChaudhuriUttam Sinha Mahapatra
May 3, 2014·The Journal of Physical Chemistry. a·Celestino Angeli, Renzo Cimiraglia
Feb 23, 2019·The Journal of Physical Chemistry. a·Sudip Chattopadhyay

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Software Mentioned

IVO
CR
MRMPPT
MCQDPT
GAMESS
HNPT
CC
CASCI

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