Recent Changes - Search:

edit SideBar

Additivity And Basis-set Extrapolation Schemes

Basis-set extrapolation schemes

HF-SCF

D. Feller, J. Chem. Phys. 98, 7059 (1993)

A. Halkier, T. Helgaker, P. JÝrgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. 302, 437 (1999)

correlation energy

T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997)

application of addivity and basis-set extrapolation schemes

HEAT:

A. Tajti, P.G. Szalay, A.G. Csaszar, M. Kállay, J. Gauss, E.F. Valeev, B.A. Flowers, J. Vázquez, and J.F. Stanton, J. Chem. Phys. 121, 11599 (2004)

Y.J. Bomble, J. Vázquez, M. Kállay, C. Michauk, P.G. Szalay, A.G. Csaszar, J. Gauss, and J.F. Stanton, J. Chem. Phys. 125, 064108 (2006)

M.E. Harding, J. Vázquez, B. Ruscic, A.K. Wilson, J. Gauss, and J.F. Stanton, J. Chem. Phys. 128, 114111 (2008)

Wn (n=1-4):

J.M.L. Martin and G. de Oliveira, J. Chem. Phys. 111, 1843 (1999)

A.D. Boese, M. Oren, O. Atasoylu, J.M.L. Martin, M. Kállay, and J. Gauss, J. Chem. Phys. 120, 4129 (2004)

A. Karton, E. Rabinovich, J.M.L. Martin, and B. Ruscic, J. Chem. Phys. 125, 144108 (2006)

focal-point analysis

M. Schuurman, S.R. Muir, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 120, 11586 (2004)

Feller-Peterson-Dixon (FPD) extrapolation scheme

D. Feller, K.A. Peterson, and D.A. Dixon, J. Chem. Phys. 129, 204105 (2008)

addivity schemes for gradients and geometry optimizations

M. Heckert, M. Kállay, and J. Gauss, Mol. Phys. 103, 2109 (2005)

addivity and basis-set extrapolation schemes for gradients and geometry optimizations

M. Heckert, M. Kállay, D.P. Tew, W. Klopper, and J. Gauss, J. Chem. Phys. Chem. 125, 044108 (2006)

addivity and basis-set extrapolation schemes for the prediction of rotational constants

C. Puzzarini, M. Heckert, and J. Gauss, J. Chem. Phys. 128, 194108 (2008)

addivity and basis-set extrapolation schemes for force constants and the calculation of harmonic frequencies

M. Heckert, Ph.D. thesis, Universitšt Mainz, 2006; M. Kállay and J. Gauss, to be published

Edit - History - Print - Recent Changes - Search
Page last modified on February 28, 2017, at 03:14 PM
This page has been visited 1711 times since December 2010.
CFOUR is partially supported by the U.S. National Science Foundation.