[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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