ECP PP error

[Lesheng Li]

Hi Lucas, 

As you suggested last time, I am now using GAMESS in the beginning for QMC calculation. 

However, when I tried an example with the PP (VDZ) from here: http://burkatzki.com/pseudos/step1.2.html, it gives me an error like this:

          --------------

          ECP POTENTIALS

          --------------

 ECP POTENTIALS ARE FIT TO GAUSSIANS R**N * EXP(-ZETA*R),

 WITH THE POWER N=0,1,2 ONLY.

 PLEASE CHECK ATOM    1'S INPUT POWER OF   3

 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu May 11 13:15:41 2017

Do you have any suggestions to get rid of this problem? I have attached both input and output files from this run.

Thanks for your time,

Lesheng

[Lucas Wagner]

Hi Li,

That sounds like a question to ask to the GAMESS team. Has anyone else encountered this problem? I don't think I've seen it.

An alternative, if you're brave, is to try pyscf. It's very much under development (also our interface to it), but it works reasonably well.

Best,

Lucas

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[Zahariev, Federico [CHEM]]

Hi Lucas and Li,

From some point in time GAMESS was not sure ECP potentials

with N higher than 2 in the gaussian fitting are compatible with

the code, so it would just block them. The error message actually

says it. After thorough testing we have established that GAMESS 

can handle, at least N=3, after all and it will be allowed in the new

version. In the meantime, you can just remove the block by putting

comments at the following lines in the subroutine ECPPAR from 

the ecplib.src file:

c                  IF(NLP(K).LT.0  .OR.  NLP(K).GT.2) THEN

c                     IF(MASWRK) WRITE(IW,9260) ICNTR,NLP(K)

c                     CALL ABRT

c                  END IF

and recompile the file.

Federico

---

From: qwalk...@googlegroups.com <qwalk...@googlegroups.com> on behalf of Lucas Wagner <lucas....@gmail.com>
Sent: Friday, May 12, 2017 4:06:05 PM
To: qwalk...@googlegroups.com
Subject: Re: ECP PP error

 

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[Zahariev, Federico [CHEM]]

... and, of course, re-link.

---

From: qwalk...@googlegroups.com <qwalk...@googlegroups.com> on behalf of Zahariev, Federico [CHEM] <fza...@iastate.edu>
Sent: Friday, May 12, 2017 5:03:50 PM

[Lucas Wagner]

Thanks Federico!

[Lesheng Li]

Hi Federico and Lucas, 

Thanks for your reply. I have tried the suggestion from Federico, and it works fine this time. 

Best,

Lesheng

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