Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar

The Journal of Chemical Physics
J Grant HillKirk A Peterson

Abstract

Correlation consistent basis sets have been optimized for accurately describing core-core and core-valence correlation effects with explicitly correlated F12 methods. The new sets, denoted cc-pCVnZ-F12 (n=D, T, Q) and aug-cc-pC(F12)VnZ (n=D, T, Q, 5), were developed by augmenting the cc-pVnZ-F12 and aug-cc-pVnZ families of basis sets with additional functions whose exponents were optimized based on the difference between all-electron and valence-electron correlation energies. The number of augmented functions added is fewer, in general, than in the standard cc-pCVnZ and cc-pwCVnZ families of basis sets. Optimal values of the geminal Slater exponent for use with these basis sets in MP2-F12 calculations are presented and are also recommended for CCSD-F12b calculations. Auxiliary basis sets for use in the resolution of the identity approximation in explicitly correlated calculations have also been optimized and matched to the new cc-pCVnZ-F12 series of orbital basis sets. The cc-pCVnZ-F12 basis sets, along with the new auxiliary sets, were benchmarked in CCSD(T)-F12b calculations of spectroscopic properties on a series of homo- and heteronuclear first and second row diatomic molecules. Comparing the effects of correlating the oute...Continue Reading

References

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Citations

Jan 1, 2014·The Journal of Physical Chemistry. a·Gábor CzakóHajnalka Telekes
Mar 11, 2014·Journal of Chemical Theory and Computation·Frank Jensen
Aug 3, 2011·The Journal of Chemical Physics·Philippe HalvickMajdi Hochlaf
Sep 14, 2013·The Journal of Chemical Physics·David H BrossKirk A Peterson
Apr 3, 2012·The Journal of Chemical Physics·Amir Karton, Jan M L Martin
Mar 22, 2013·The Journal of Chemical Physics·Vincent BritesCéline Léonard
Nov 16, 2010·The Journal of Chemical Physics·David FellerJ Grant Hill
Oct 21, 2011·The Journal of Chemical Physics·J Grant HillKirk A Peterson
Jun 7, 2012·The Journal of Chemical Physics·Denis Bokhan, Dmitrii N Trubnikov
Apr 12, 2013·The Journal of Chemical Physics·J Grant HillKirk A Peterson
Aug 25, 2011·The Journal of Chemical Physics·Andrey YachmenevWalter Thiel
Oct 28, 2011·The Journal of Chemical Physics·Jordan D McMahon, Joseph R Lane
Jul 6, 2014·The Journal of Chemical Physics·S Ben YaghlaneM Hochlaf
May 24, 2014·The Journal of Chemical Physics·Daniel K W MokJohn M Dyke
Jul 24, 2014·The Journal of Chemical Physics·Vincent BritesCéline Léonard
Jan 3, 2016·The Journal of Chemical Physics·Alec OwensWalter Thiel
Dec 10, 2015·The Journal of Chemical Physics·Duminda S RanasingheGeorge A Petersson
Nov 18, 2015·Journal of Chemical Theory and Computation·Stella Kritikou, J Grant Hill
Jul 3, 2015·The Journal of Chemical Physics·Alec OwensWalter Thiel
May 24, 2015·The Journal of Chemical Physics·Anna-Sophia HehnWim Klopper
Apr 4, 2015·The Journal of Chemical Physics·Michał SilkowskiRobert Moszynski
May 18, 2016·The Journal of Chemical Physics·Daniel K W MokJohn M Dyke
Jun 3, 2016·The Journal of Chemical Physics·Cahit OrekNiyazi Bulut
Jun 10, 2016·The Journal of Chemical Physics·Nitai SylvetskyJan M L Martin
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Aug 22, 2016·The Journal of Chemical Physics·David P Tew
Sep 17, 2016·The Journal of Chemical Physics·Alec OwensWalter Thiel
Oct 27, 2016·The Journal of Chemical Physics·Brian FinneyKirk A Peterson
Jan 13, 2016·Chemistry : a European Journal·Markus Hermann, Gernot Frenking
Mar 1, 2017·Journal of Computational Chemistry·Jacek Koput

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Software Mentioned

OptRI
MP2FIT
MOLPRO
MP2

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