[molpro-user] Trouble computing frequencies

[H. -J. Werner]

It should work if you remove either "nosym" in the geometry input
or the "sym=auto" option on frequencies. The two contradict each 
other and the program gets confused. The first possibility 
is faster.
Best regards
Joachim Werner

On Mi, 26 Okt 2005, Bastiaan J. Braams wrote:

>Dear Molpro users,
>
>Any advice about this error message, in an mp2 frequency calculation?
>
>  PROGRAM * FREQUENCIES     Author: F. Eckert
>  Using AUTO symmetry option
>  CALCULATING HARMONIC VIBRATIONAL FREQUENCIES FOR MP2
>  ?ERROR IN READ_INFO: RECORD    2100.2 CONTAINS WRONG BASIS DIMENSION:
>      161    0   0    0    0    0    0    0
>  CURRENT STACK:      MAIN
>
>The calculation is for C3H+ singlet.  The mp2 geometry optimization is
>successful.  In the detailed output for the mp2 calculation I see this
>fragment, which is perhaps relevant.
> 
>  Number of core orbitals:           3 (   3 )
>  Number of closed-shell orbitals:   6 (   6 )
>  Number of external orbitals:     152 ( 152 )
>
>Here is the input deck:
>
>***,TEST
>memory,84,m
>punch,h1c3ps-opt-cyc.pun,new
>geomtyp=xyz
>geometry
>nosym
>  4
>   null
> H     -0.000707    1.792586    0.000000
> C     -0.649846   -0.508544    0.000000
> C     -0.000273    0.704412    0.000000
> C      0.649929   -0.508174    0.000000
>end
>basis=avtz
>rhf;wf,charge=1,spin=0
>mp2
>optg
>frequencies,sym=auto
>---
>
>Bas

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de