[molpro-user] Extra function on Atom

[Tatiana Korona]

Or even simpler:

basis={
default,H=avdz,N=avdz
s,H,0.123456 ! additional test exponent
s,N,0.654321 ! additional test exponent
}

gprint,basis
hf

gprint,basis allows you to check if your extra exponent is used.

Best wishes,

Tatiana

On Thu, 30 Oct 2014, Grant Hill wrote:

> Something like the following should work as a basis block:
>
> basis={
> sp,H,aug-cc-pVDZ;c
> p,H,newhexponent
> spd,N,aug-cc-pVDZ;c
> p,N,newnexponent
> }
>
> Best wishes,
>
> Grant
>
>
> On 30 Oct 2014, at 06:33, Jyotirmoy Ray <jyotirmoy001ray at gmail.com> wrote:
>
>> Hello,
>>      I have faced a problem in Molpro 2012. I want to add extra diffused function on H and N using aug-cc-pVDZ basis set. Can anyone please tell me how to rewrite the aug-cc-pDVZ with some (suppose extra p orbital) extra function on H and N.
>>
>>
>> Jyotirmoy Ray
>> Int. PhD. student
>> SGR's lab
>> Inorganic & Physical Chemistry Unit
>> Indi​​an Institute of Science, Bangalore
>> Pin-560 012
>> Mobile No. : 9902235995
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND