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Title: Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives

Abstract

An efficient implementation of the perturb-then-diagonalize nonorthogonal configuration interaction method with second-order Møller-Plesset perturbation theory (NOCI-MP2) is introduced. Relative to other low scaling multireference perturbation theories, NOCI-MP2 often requires a much smaller active space because of the use of nonorthogonal reference configurations. Reworking the NOCI-MP2 equations with the resolution of the identity (RI) approximation enables the method to have the same memory requirements and computational scaling as single reference RI-MP2. The working equations are extended to include single substitutions as required when the reference determinants do not satisfy the Hartree-Fock equations. A detailed computational algorithm is presented along with timings to establish the performance of the implementation. NOCI-MP2 is applied to the binding energy and charge resonance energy in dication and monocation π dimers, as well as didiamantane ethane, and hexaphenylethane. A well-defined set of nonorthogonal determinants are obtained using absolutely localized molecular orbitals (ALMOs), as solutions to the self-consistent field for molecular interactions (SCF-MI) equations corresponding to covalent and ionic determinants. Agreement with experimental information where available, and other multireference methods, is satisfactory, with the use of an 0.3 au level shift to guard against large MP2 amplitudes. For didiamantane ethane and hexaphenylethane, large dispersion forces help stabilize themore » molecules despite the steric repulsion. However, in the case of hexaphenylethane, the energy penalty from the geometric distortion of the fragments critically weakens the bond.« less

Authors:
 [1]; ORCiD logo [2]
+ Show Author Affiliations
  1. Texas State Univ., San Marcos, TX (United States); Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1542314
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 14; Journal Issue: 9; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Yost, Shane R., and Head-Gordon, Martin. Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives. United States: N. p., 2018. Web. doi:10.1021/acs.jctc.8b00697.
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Yost, Shane R., & Head-Gordon, Martin. Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives. United States. https://doi.org/10.1021/acs.jctc.8b00697
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Yost, Shane R., and Head-Gordon, Martin. Tue . "Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives". United States. https://doi.org/10.1021/acs.jctc.8b00697. https://www.osti.gov/servlets/purl/1542314.
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@article{osti_1542314,
title = {Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives},
author = {Yost, Shane R. and Head-Gordon, Martin},
abstractNote = {An efficient implementation of the perturb-then-diagonalize nonorthogonal configuration interaction method with second-order Møller-Plesset perturbation theory (NOCI-MP2) is introduced. Relative to other low scaling multireference perturbation theories, NOCI-MP2 often requires a much smaller active space because of the use of nonorthogonal reference configurations. Reworking the NOCI-MP2 equations with the resolution of the identity (RI) approximation enables the method to have the same memory requirements and computational scaling as single reference RI-MP2. The working equations are extended to include single substitutions as required when the reference determinants do not satisfy the Hartree-Fock equations. A detailed computational algorithm is presented along with timings to establish the performance of the implementation. NOCI-MP2 is applied to the binding energy and charge resonance energy in dication and monocation π dimers, as well as didiamantane ethane, and hexaphenylethane. A well-defined set of nonorthogonal determinants are obtained using absolutely localized molecular orbitals (ALMOs), as solutions to the self-consistent field for molecular interactions (SCF-MI) equations corresponding to covalent and ionic determinants. Agreement with experimental information where available, and other multireference methods, is satisfactory, with the use of an 0.3 au level shift to guard against large MP2 amplitudes. For didiamantane ethane and hexaphenylethane, large dispersion forces help stabilize the molecules despite the steric repulsion. However, in the case of hexaphenylethane, the energy penalty from the geometric distortion of the fragments critically weakens the bond.},
doi = {10.1021/acs.jctc.8b00697},
journal = {Journal of Chemical Theory and Computation},
number = 9,
volume = 14,
place = {United States},
year = {Tue Jul 31 00:00:00 EDT 2018},
month = {Tue Jul 31 00:00:00 EDT 2018}
}
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  • DOI: 10.1073/pnas.1715763114

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  • DOI: 10.1021/jacs.7b07884

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journal, April 2018

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  • DOI: 10.1063/1.4875735

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  • DOI: 10.1021/acs.jctc.6b00571
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    Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states
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    • Lee, Joonho; Small, David W.; Head-Gordon, Martin
    • The Journal of Chemical Physics, Vol. 151, Issue 21
    • DOI: 10.1063/1.5128795
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