gCP- A geometrical counterpoise correction for HF and DFT
Welcome to the website of the geometrical counterpoise correction termed gCP,
by Holger Kruse and Stefan Grimme
J. Chem. Phys. 136 , 154101 (2012); DOI: 10.1063/1.3700154
Periodic continuation by Jan Gerit Brandenburg, Stefan Grimme , et al.
J. Phys. Chem. A 117 , 9282 (2013); DOI: DOI: 10.1021/jp406658y
Modified correction for HF-3c and PBEh-3c by Stefan Grimme et. al.
J. Chem. Phys. 143 , 054107 (2015); DOI: DOI: 10.1063/1.4927476
get the lastest version: 2.02
News
- gCP includes modified correction for HF-3c and PBEh-3c composite methods
- gCP is extended to periodic boundaries and will be included the new version (17, to be released) of CRYSTAL
- gCP is included in the new version (3.0) of ORCA
- featured in the overlay journal Computational Chemistry Highlights http://www.compchemhighlights.org
- read a short summary of the gCP method in this Blog post
- 2nd most downloaded in April 2012
- featured in Virtual Journal of Biological Physics Research
- featured on the cover (April 2012) of the Journal of Chemical Physics
That means free access
November 2016
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Version 2.02 is online
added: parametrization for HSE-3c
September 2015
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Version 2.01 is online
added: short-range damping to be combined with PBEh-3c method
added: additive short-range basis set correction to be combined with HF-3c method
July 2013
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Version 1.05 is online
added: periodic boundary conditions with energies, atom gradients, and cell gradients
added: basis set pob-TZVP
January 2013
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Version 1.04 is online
BUG fix: Li, Na, Mg, K parameters for def2-SVP updated
added: new basis set: def2-SV(P), def2-SV(P/h,c)
added: ecp-basis set: LANL2DZ for Sc-Zn to be combined with 6-31G(d)
Mai 2012
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Version 1.02 is online
changes: can handle (cart.) frozen coordinates for Turbomole
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Version 1.01 is online
changes: gcp energy output in kcal/mol is now correct (printout was in kJ/mol)
April 2012:
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Version 1.0 is online
