Monte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, and H2O compared to full configuration interaction calculations

The Journal of Chemical Physics
W GyorffyJ C Greer

Abstract

Singlet and triplet electronic excitation energies have been calculated for Ne, CH(2), C(2), N(2), and H(2)O using the Monte Carlo configuration interaction (CI) method. We find that excitation energies can be predicted to within a few tens of meV of full CI (FCI) results using expansions consisting of only a few thousand configuration state functions as compared to the O(10(8)) configurations occurring in the corresponding FCI expansions. The method provides a consistently accurate and balanced description of electronic excitations with accuracy for small molecular systems comparable to the equation-of-motion coupled cluster method with full triples.

References

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Sep 1, 2006·The Journal of Chemical Physics·W GyorffyJ C Greer
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Citations

Aug 3, 2011·The Journal of Chemical Physics·Laimutis BytautasGustavo E Scuseria
Aug 28, 2009·The Journal of Chemical Physics·Roman M Balabin, Ekaterina I Lomakina
Apr 14, 2013·The Journal of Chemical Physics·Mark SzepieniecJ C Greer
Oct 29, 2013·The Journal of Chemical Physics·J P Coe, M J Paterson
Nov 28, 2012·The Journal of Chemical Physics·Jeremy P CoeMartin J Paterson
Jan 5, 2011·The Journal of Chemical Physics·Dmitry I Lyakh, Rodney J Bartlett
Apr 5, 2014·The Journal of Chemical Physics·Francesco A Evangelista
Oct 3, 2014·The Journal of Chemical Physics·J P Coe, M J Paterson
Sep 9, 2015·The Journal of Physical Chemistry. a·Russell G McKinlayMartin J Paterson
Jul 28, 2016·Journal of Chemical Theory and Computation·Tianyuan Zhang, Francesco A Evangelista
May 20, 2011·Physical Chemistry Chemical Physics : PCCP·Roman M Balabin, Ekaterina I Lomakina
Nov 21, 2017·Journal of Computational Chemistry·Paul MurphyMartin J Paterson
Mar 1, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Shane McDermott, J C Greer
Jan 22, 2013·Journal of Computational Chemistry·Jeremy P CoeMartin J Paterson
Jul 25, 2017·The Journal of Chemical Physics·Yuhki Ohtsuka, Jun-Ya Hasegawa
Nov 5, 2019·The Journal of Chemical Physics·Andrew W PrenticeMartin J Paterson
Jan 21, 2010·Nano Letters·Paul DelaneyJ Andreas Larsson
Jan 10, 2012·Chemical Reviews·Dmitry I LyakhRodney J Bartlett
Oct 18, 2019·Journal of Chemical Theory and Computation·Jeremy P Coe
Aug 24, 2021·Journal of Chemical Theory and Computation·Joshua J GoingsXiaosong Li
Dec 29, 2020·The Journal of Physical Chemistry Letters·Janus J Eriksen

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Methods Mentioned

BETA
electron

Software Mentioned

EOM
MCCI
CC3
CCSD
CCSDT

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