[molpro-user] WARNING when computing F12-CCSD(T) harmonic frequencies and F12-VQZ basis set

[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, scale_trip=1}
 {frequencies, print, hessian, low=10}

in the output file I got some warning messages like the following:
  ...
    12 tasks completed, CPU=8h 39m 20s Elapsed=8h 50m 48s
 ? Warning
 ? Poor overlap with frozen basis set. May have deleted the wrong vectors!
 ? The problem occurs in SvdConstructOrthoBasis
...

When doing the same job using the 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 <+39%20041%20234%208541> / 8513 Fax: +39 041 234
8594 <+39%20041%20234%208594>
E-mail: jacpnike at unive.it

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