[molpro-user] sapt

[cong.wang]

Dear Mahesh,

  I am not sure what is the reason for that. Perhaps one needs to input
"df_basis=jkfit" in the monomer section. I made a test run for LiH dimer.
The calculation is normal terminated as in the attachment.

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 Wed, Mar 10, 2010 at 9:25 AM, mahesh kumar <maheshr08 at yahoo.com> wrote:

> 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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>
>
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