Subject: Trouble in G94 with MP2 Freq

From: Pablo Vitoria Garcia <[email-masked]>
Date: Fri, 23 Apr 1999 19:45:53 +0200 (MET DST)

Hi all,

This is the first time I tried to calculate the IR spectrum with MP2, and
I have the following problem. I read in the manual that analytical
frequencies need MP2=SEMIDIRECT. So I used the following input:

 %Mem=14MW
 %Chk=/temporal/qipguloj/ptcno4.chk
 #P MP2=(SEMIDIRECT,VERYSTINGY)/LANL2DZ GUESS=READ MAXDISK=1100MB FREQ=
 (ANALYTIC,HPMODES) GEOM=CHECKPOINT

  (rest omitted)

And the computation stopped with:

 Analytic MP2 frequencies require a (semi-)direct transformation.
 Error termination via Lnk1e in /usr/local/g94/l1.exe.
 Job cpu time:  0 days  0 hours  0 minutes  0.4 seconds.

I would appreciate any help. Could it be that analytical frequencies are
not available with core potentials (LANL2DZ is an only-valence basis set,
with core replaced by an ECP).

Thank you very much

Pablo

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Pablo Vitoria Garcia 
Departamento de Quimica Inorganica, Facultad de Ciencias
Universidad del Pais Vasco (UPV/EHU)
Apartado 644, E-48080 Bilbao
SPAIN
e-mail: [email-masked]
Phone: +34 94 6012000 Ext. 5529
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