New correlation factors for explicitly correlated electronic wave functions
作者： David P. Tew , Wim Klopper
DOI: 10.1063/1.1999632
关键词:
摘要: We have investigated the correlation factors exp(−ζr12), r12exp(−ζr12), erfc(ζr12), and r12erfc(ζr12) in place of linear-r12 term for use explicitly correlated electronic-structure methods. The accuracy obtained with all these is significantly greater than that plain factor r12. Polarization functions are more diffuse those standard basis sets give even better results. exp(−ζr12) very close to optimum helium outperforms others.
scitation.org
harvard.edu
bristol.ac.uk
aip.org
sav.sk 
sci-hub.se 参考文章(42)
Mark A. Ratner, Molecular electronic-structure theory ,(2000)
Jae Shin Lee, Sun Yong Park, Basis set convergence of correlated calculations on He, H2, and He2 Journal of Chemical Physics. ,vol. 112, pp. 10746- 10753 ,(2000) , 10.1063/1.481718
Peter J. Reynolds, David M. Ceperley, Berni J. Alder, William A. Lester, Fixed‐node quantum Monte Carlo for moleculesa) b) The Journal of Chemical Physics. ,vol. 77, pp. 5593- 5603 ,(1982) , 10.1063/1.443766
Trygve Helgaker, Torgeir A. Ruden, Poul Jørgensen, Jeppe Olsen, Wim Klopper, A priori calculation of molecular properties to chemical accuracy Journal of Physical Organic Chemistry. ,vol. 17, pp. 913- 933 ,(2004) , 10.1002/POC.841
Filip Pawłowski, Asger Halkier, Poul Jørgensen, Keld L. Bak, Trygve Helgaker, Wim Klopper, Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations Journal of Chemical Physics. ,vol. 118, pp. 2539- 2549 ,(2003) , 10.1063/1.1533032
Russell T Pack, W. Byers Brown, Cusp Conditions for Molecular Wavefunctions The Journal of Chemical Physics. ,vol. 45, pp. 556- 559 ,(1966) , 10.1063/1.1727605
Renato Colle, Oriano Salvetti, Approximate calculation of the correlation energy for the closed shells Theoretical Chemistry Accounts. ,vol. 37, pp. 329- 334 ,(1975) , 10.1007/BF01028401
Wim Klopper, Werner Kutzelnigg, Møller-plesset calculations taking care of the correlation CUSP Chemical Physics Letters. ,vol. 134, pp. 17- 22 ,(1987) , 10.1016/0009-2614(87)80005-2
R. A. Kendall, thom H. Dunning, Jr., Robert J. Harrison, Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions Journal of Chemical Physics. ,vol. 96, pp. 6796- 6806 ,(1992) , 10.1063/1.462569
B. Joakim Persson, Peter R. Taylor, Accurate quantum‐chemical calculations: The use of Gaussian‐type geminal functions in the treatment of electron correlation Journal of Chemical Physics. ,vol. 105, pp. 5915- 5926 ,(1996) , 10.1063/1.472432