[molpro-user] Trouble computing frequencies

Bastiaan J. Braams braams at mathcs.emory.edu
Wed Oct 26 20:10:03 BST 2005


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



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