[molpro-user] WARNING when computing F12-CCSD(T) harmonic frequencies

[Andrea PIETROPOLLI CHARMET]

Dear Molpro users,

using the 2015.1 version, when doing some test calculations of harmonic
frequencies at F12-CCSD(T) level, with an input file like this one

*** Harmonic Frequencies
 memory,200,m
 basis=vqz-f12
 gthresh,energy=1.d-12,gradient=1.d-6
 file, 1, 1_VQZ.int, new
 file, 2, 2_VQZ.wfu, new
 geometry=geom.xyz
 hf, energy=1.d12
 ccsd(t)-f12
 frequencies

in the output file I got the followings warning messages:
  ...
 ? Warning
 ? Poor overlap with frozen basis set. May have deleted the wrong vectors!
 ? The problem occurs in SvdConstructOrthoBasis
...

Using smaller basis set, like vtz-f12,  no warnings were present in the
corresponding output file.

Any suggestions?

Best wishes,
Andrea

-- 

Andrea PIETROPOLLI CHARMET
Universita' Ca' Foscari Venezia
Dipartimento di Scienze Molecolari e Nanosistemi
Via Torino 155, 30172 Mestre (VE) - Italy
Phone: +39 041 234 8541 / 8513 Fax: +39 041 234 8594
E-mail: jacpnike at unive.it

-------------------------------------------------------------------------------------------------------------------------------
Le informazioni contenute in questa e-mail, allegati compresi, sono da
intendersi come riservate e ad uso esclusivo del destinatario. Ogni altro
uso e/o distribuzione, in tutto o in parte, del suo contenuto non e'
consentito. Qualora aveste ricevuto tale e-mail per errore, vi invito a
comunicarmelo per mezzo e-mail (ai sensi del D.Lgs.196/2003) e di eliminare
immediatamente il messaggio, allegati compresi.

CONFIDENTIALITY NOTICE
This e-mail contains privileged and confidential information: the
information in this message, including any attachments, is intended only
for the person(s) named above.  Any other distribution, copying or
disclosure,  is strictly prohibited. If you think, for any reason, that
this message may have been addressed to you in error, you must not
disseminate, copy, use, disclose or take any action or reliance on it, and
I ask you to notify it immediately (by  e-mailing to me) and permanently
delete the original transmission from us, including any attachments,
without making a copy.

<https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail>
Mail
priva di virus. www.avast.com
<https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail>
<#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20170814/55ed3061/attachment.html>