/
apr-cc-pv_qpd_z-jkfit.gbs
1761 lines (1756 loc) · 48.4 KB
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apr-cc-pv_qpd_z-jkfit.gbs
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spherical
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CORRELATION CONSISTENT J&K-FIT DENSITY FITTING BASIS SETS
! CONSISTENT WITH MOLPRO 2009
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CC-PVXZ-JKFIT
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! from MOLPRO weigend_jkfit.libmol 11 February 2010
! F. Weigend, A fully direct RI-HF algorithm: implementation, optimised
! auxiliary basis sets, demonstration of accuracy and efficiency,
! Physical Chemistry Chemical Physics 4, 4285 (2002)
! note that Ne, Ar, & Kr are extrapolated, not published coefficients
! note that double-zeta basis sets were not published but are here formed by
! truncating the highest angular momentum functions from triple-zeta sets
! for H B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CORRELATION CONSISTENT J&K-FIT DENSITY FITTING BASIS SETS
! CONSISTENT WITH MOLPRO 2009
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CC-PVQZ-JKFIT
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! from MOLPRO weigend_jkfit.libmol 11 February 2010
! F. Weigend, A fully direct RI-HF algorithm: implementation, optimised
! auxiliary basis sets, demonstration of accuracy and efficiency,
! Physical Chemistry Chemical Physics 4, 4285 (2002)
! note that Ne, Ar, & Kr are extrapolated, not published coefficients
! note that double-zeta basis sets were not published but are here formed by
! truncating the highest angular momentum functions from triple-zeta sets
! for H B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! merged from pbasis-base.gbs and pbasis-q.gbs at Sun, 21:46 Aug 22, 2010
!
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! AUG-CC-PVQZ-JKFIT
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! from MOLPRO weigend_jkfit_aug.libmol files 16 February 2010
! according to note in above libmol files, augmented jkfit basis sets were
! generated from CC-PVXZ-JKFIT (see reference thereat) by "adding one
! even tempered diffuse function to each primitive set. This was done
! by building e1**2/e2 where e1 was the most-diffuse exponent already
! present and e2 the next most diffuse one if both existed, or e1/2.5
! if only one exponent existed beforehand. I.e., the jkfiting sets
! here are not actually optimized for the indicated basis sets."
! for H B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! merged from cc-pvqz-jkfit.gbs and hold-diffuse-apr-cc-pvqz-jkfit.gbs at Sun, 02:40 Aug 14, 2011
!
****
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****
Ne 0
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****
Al 0
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