[molpro-user] How to define and use df_basis and ri_basis

[Huang, Wei]

Prof. Peterson,

 

Thanks. Now it works. One question, why cannot find "df_basis_exch" in
the use manual? I searched the online manual and found nothing about
this option.

 

Best,

Wei

 

From: Kirk Peterson [mailto:kipeters at wsu.edu] 
Sent: Monday, June 01, 2009 12:42 AM
To: Huang, Wei
Cc: molpro-user at molpro.net; science.huang at gmail.com
Subject: Re: [molpro-user] How to define and use df_basis and ri_basis

 

Wei,

 

you're just missing the definition of one basis set for the CCSD-F12a:
df_basis_exch, which by default one generally uses one of the jkfit sets
of Weigend.

 

hope that helps,

 

-Kirk

 

On Jun 1, 2009, at 3:41 PM, Huang, Wei wrote:





Hi,

I defined basis set like:

 

basis

!set, orbital_basis_set

.......

 

set, cd_basis_set

......

set, xc_basis_set 

......

set, mp2_basis_set

....

End

 

dfit, basis_coul=cd_basis_set, basis_exch=xc_basis_set,
basis_mp2=mp2_basis_set

explicit, df_basis=mp2_basis_set, ri_basis=xc_basis_set

hf

ccsd(t)-f12a, NOCHECK, MAXIT=200

HF calculation is normal. CCSD calculation  got the error:

 

All pairs explicitly correlated. Number of r12-pairs:      435

 

 Cannot find default basis USERDEF for atom B

 Type=FIT

 Context=JKFIT

 Please specify a default basis or define basis sets for all atoms!

 GLOBAL ERROR fehler on processor   0  

How to define the df_basis and ri_basis in molpro and use it correctly?

Thanks,

Wei

 

_______________________________________________
Molpro-user mailing list
Molpro-user at molpro.net
http://www.molpro.net/mailman/listinfo/molpro-user

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090601/7e8a67c1/attachment.html>