[molpro-user] Basis blocks - Molpro

[Peterson, Kirk]

Dear Dorra,

I’m sorry, it looks like this function does not support using user-defined basis sets in this way. In fact it looks like perhaps
one can’t use mixed basis sets at all (different sets for different atoms).  I think I can easily patch the latter so that using a
-PP basis set on heavy atoms will correspond to the analogous non-relativistic basis set on any light atoms.  Then your
call to extrapolate would be:

{extrapolate,basis=awcvdz-pp:awcvtz-pp:awcvqz-pp,method=ex2}

This won’t show up in the nightly build for a few days yet though.

best,

-Kirk

On Oct 18, 2016, at 12:53 AM, Dorra.khiri at u-pem.fr<mailto:Dorra.khiri at u-pem.fr> wrote:

Thank you so much.

I'm using Molpro 2015 and this is my input :

***,IO  test of basis blocks
memory,400,M;
gprint,basis,orbitals
 basis={default,aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP
set,df
default=aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP
spdf,I,aug-cc-pwCVDZ-PP;c;
set,df1
default=aug-cc-pwCVTZ,I=aug-cc-pwCVTZ-PP
spdfg,I,aug-cc-pwCVTZ-PP;c;
set,df2
default=aug-cc-pwCVQZ,I=aug-cc-pwCVQZ-PP
spdfgh,I,aug-cc-pwCVQZ-PP;c;
}
geometry={
 I
 O , I , rIO
 }
 rIO=1.8999 Ang
 {hf; wf,33,2,1}
 {uccsd(t);core,0,0,0,0;wf,33,2,1 }
{extrapolate,basis=df:df1:df2,method=ex2}
---;


Thank you.

Best regards.
Dorra.
________________________________
De: "Peterson, Kirk" <kipeters at wsu.edu<mailto:kipeters at wsu.edu>>
À: "Dorra Khiri" <Dorra.Khiri at u-pem.fr<mailto:Dorra.Khiri at u-pem.fr>>
Cc: "molpro-user" <molpro-user at molpro.net<mailto:molpro-user at molpro.net>>
Envoyé: Lundi 17 Octobre 2016 17:29:11
Objet: Re: [molpro-user] Basis blocks - Molpro

Dear Khiri,

it’s difficult to see exactly how to fix this without seeing all of your input, i.e., to see how you are
using your defined basis sets.  One minor thing is when you use I=aug-cc-pwCVDZ-PP in the first
part, you don’t need to explicitly put in the ECP data since this will be extracted automatically.  In your
various df blocks, I’m confused why you have two entries for I in each case. Depending on their usage
you probably need a context here too (e.g., JKFIT, MP2FIT, etc.).   Last, what version of
Molpro are you using?

best regards,

-Kirk

On Oct 14, 2016, at 3:09 AM, Dorra Khiri <Dorra.Khiri at u-pem.fr<mailto:Dorra.Khiri at u-pem.fr>> wrote:
Dear molpro users,

I want to perform a UCCSD(T)/ CBS calculation for IO.
I would appreciate if you could help me in correctly defining the basis set for Iodine atom.
I use the folowing basis set :

basis={default,aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP

ECP, i, 28, 4 ;
1; ! g-ul potential
2,1.00000000,0.00000000;
3; ! s-ul potential
2,40.03337600,49.98964900;
2,17.30057600,281.00655600;
2,8.85172000,61.41673900;
4; ! p-ul potential
2,15.72014100,67.41623900;
2,15.20822200,134.80769600;
2,8.29418600,14.56654800;
2,7.75394900,28.96842200;
4; ! d-ul potential
2,13.81775100,35.53875600;
2,13.58780500,53.33975900;
2,6.94763000,9.71646600;
2,6.96009900,14.97750000;
4; ! f-ul potential
2,18.52295000,-20.17661800;
2,18.25103500,-26.08807700;
2,7.55790100,-0.22043400;
2,7.59740400,-0.22164600;

set,df
default,aug-cc-pwCVDZ,I=aug-cc-pwCVDZ-PP
spdf,I,aug-cc-pwCVDZ-PP;c;

set,df1
default,aug-cc-pwCVTZ,I=aug-cc-pwCVTZ-PP
spdfg,I,aug-cc-pwCVTZ-PP;c;

set,df2
default,aug-cc-pwCVQZ,I=aug-cc-pwCVQZ-PP
spdfgh,I,aug-cc-pwCVQZ-PP;c;

}


But starting  Extrapolating  UCCSD(T) calculation I got the following error :

Extrapolating UCCSD(T) energy with basissets DF DF1 DF2

Running default procedure: HF-SCF000 UCCSD(T)

*** Long output written to logfile /home/khiri/Molpro/IO/testbase/io-testbase.log ***

Evaluating energy using basis set DF
Cannot find default basis DF for atom I

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


Can you please advise how to solve this problem?

Thank you.

Sincerely.

Dorra.







_______________________________________________
Molpro-user mailing list
Molpro-user at molpro.net<mailto:Molpro-user at molpro.net>
https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=DQICAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=2ahQwAmVP44DohyER4DNl57kxhUGmlQPbhBMKu5lIhQ&s=r38NSYFZfXpHh2kcxBX9AUsYHNLO4fDKtttaBoNyXys&e=



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20161018/eb5647e3/attachment-0001.html>