[molpro-user] basis sets not in the molpro library

[Kirk Peterson]

Dear Oleg,

you can find these details in sections 17.6 and 17.7.  Below is an  
example for
a (8s7p6d1f) basis contracted to [4s4p3d1f].

best regards,

Kirk


basis={

s,Sc,902.605,134.8703,13.1509,4.83282,0.98080,0.419942,0.076323,0.029690
c, 
1.8,0.000411,0.002351,0.059452,-0.382295,0.718547,0.469074,0.018699,-0.0 
03095
c, 
1.8,-0.000110,-0.000719,-0.015184,0.106136,-0.247549,-0.300621,0.604704, 
0.556410
c, 
1.8,0.000235,0.001144,0.033283,-0.220493,0.839166,-0.239989,-1.887681,1. 
798200
c,8.8,1

p,Sc,25.8733,6.86937,1.91320,0.865205,0.376424,0.104860,0.035825
c,1.7,0.005853,-0.073432,0.293205,0.508267,0.309649,0.030534,-0.004394
c,1.7,-0.001446,0.019816,-0.089424,-0.189989,-0.062226,0.641748,0.478763
c,1.7,-0.001674,0.022484,-0.097599,-0.204749,-0.119365,0.803098,0.329481
c,7.7,1

d,Sc,17.4162,5.21330,1.75013,0.596659,0.190224,0.054561
c,1.6,0.027397,0.115119,0.287389,0.422078,0.402290,0.159845
c,1.6,-0.028199,-0.121266,-0.291338,-0.357437,0.302286,0.702909
c,6.6,1

f,Sc,0.2725

}


On Oct 31, 2006, at 12:38 AM, Oleg Polyanski wrote:

>    Could you please tell me where exactly in the chapter 17
> of hte molpro manual I can find the description what do
> I write in the jobfile if I want to use the basis set, which
> is not in molpro library. Thanks, Oleg Polyansky
>