Wednesday, April 16, 2014

segmented basis sets

Some days a generally contracted basis set won't do, such as when you are trying to calculate CADPAC energy gradients using MCSCF in MOLPRO (namely, you want to use state-averaged calculations). In that case I suffer through using the Pople basis sets for a bit until I feel they are not cutting it, in which case I supply an external basis set using the below library developed in Japan.

http://sapporo.center.ims.ac.jp/sapporo/Welcome.do

Here is an example for C, using their 2012 DZP basis set.

basis={
!******************************************************************************
! Element : C
! Basis : Sapporo-DZP-2012 = gtf non-relativistic ([4s3p1d]{5211/131/2})
! Term : 3P   Valence configuration : 1s(2)2s(2)2p(2)
! SCF energy : -37.67927012 a.u.   
! Valence Correlation energy : -0.11425744 a.u.
! Reference
! Authors : T. Noro, M. Sekiya, T. Koga,  
! Journal : Theoret. Chem. Acc. 131, 1124 (2012)
!******************************************************************************
s,C,2.804431e+003,4.212028e+002,9.581016e+001,2.692019e+001,8.564436e+000,5.147134e+000,4.760360e-001,2.873528e+000,1.497890e-001
c,1.5,2.7210000e-003,2.0759000e-002,1.0106300e-001,3.3470600e-001,6.4691300e-001
c,6.7,-1.5724400e-001,1.0550390e+000
c,8.8,1.0000000e+000
c,9.9,1.0000000e+000
p,C,1.208140e+001,9.439681e+000,2.000405e+000,5.449160e-001,1.514610e-001
c,1.1,1.0000000e+000
c,2.4,5.6939000e-002,3.1332600e-001,7.6035500e-001
c,5.5,1.0000000e+000
d,C,1.251463e+000,3.377940e-001
c,1.2,3.5720487e-001,7.7365173e-001
}

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