[molpro-user] Extra function on Atom

[Grant Hill]

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
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