[molpro-user] sapt

[mahesh kumar]

Dear cong,
                  Thanks
for your reply.  I tried with TZVP basis
set for which JKFIT basis set is available. It is working in HF-SAPT
calculation. But In the DFT-SAPT calculations it is giving following error…
Cannot find default basis USERDEF
for atom Li
 Type=FIT
 Context=JFIT JKFIT
 Please specify a default basis
or define basis sets for all atoms!

thanks in advance..

regards
Mahesh

 



________________________________
From: cong.wang <cong.wang at helsinki.fi>
To: mahesh kumar <maheshr08 at yahoo.com>; molpro-user at molpro.net
Sent: Tue, 9 March, 2010 9:09:16 PM
Subject: Re: [molpro-user] sapt

Dear Mahesh,

  Hello,

  It seems there is no aug-cc-pVTZ/JKFIT basis set for Lithium in molpro library.....

http://www.molpro.net/info/current/basis.php?search=1&print=0&ecp=1&element=Li

Best regards
Cong Wang

Ph. D. Student
Department of Chemistry 
Laboratory for Instruction in Swedish 
University of Helsinki 
A.I. Virtanens plats 1 
P.O. Box 55 
FI-00014 University of Helsinki 
FINLAND 


On Tue, Mar 9, 2010 at 5:07 PM, mahesh kumar <maheshr08 at yahoo.com> wrote:

>Dear molpro users,
>>  I am trying DF-DFT-SAPT for complex containing alkali and alkaline earth metals.
>> But I am got the following error. Can someone kindly tell me why I am encountering this error at the when using DF-DFT-SAPT level?
>> Thanks in advance
>
>>Cannot find
>>default basis AVTZ for atom Li
>> Type=FIT
>> Context=JKFIT
>
>> Please specify a default basis or define basis
>>sets for all atoms!
>
>
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