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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



November 2016

    Version 2.02 is online
    added: parametrization for HSE-3c

September 2015

    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

    Version 1.05 is online
    added: periodic boundary conditions with energies, atom gradients, and cell gradients
    added: basis set pob-TZVP

January 2013

    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

    Version 1.02 is online
    changes: can handle (cart.) frozen coordinates for Turbomole
    Version 1.01 is online
    changes: gcp energy output in kcal/mol is now correct (printout was in kJ/mol)


April 2012:

    Version 1.0 is online