I inquired a problem with statpt:
While aoforce clearly evidenced only one imaginary frequency, statpt (V5-9-1 18 Apr 2007) believes that there
are two: Do I miss something here?
Regards
Peter
relevant part of the control file:
$nvibro 93
$vibrational spectrum
# mode symmetry wave number IR intensity selection rules
# cm**(-1) km/mol IR RAMAN
1 a -1078.97 0.00000 YES YES
2 0.00 0.00000 - -
3 0.00 0.00000 - -
4 0.00 0.00000 - -
5 0.00 0.00000 - -
6 0.00 0.00000 - -
7 0.00 0.40029 - -
8 a 56.97 1.10216 YES YES
9 a 80.77 11.72408 YES YES
10 a 84.74 3.16747 YES YES
statpt output:
Found initial Hessian matrix in $hessian section
Number of zero Hessian eigenvalues: 0
5 first eigenvalues:
-0.06471367 -0.05304723 0.00080796 0.00150790 0.00939792
Eigenvalue of transition vector: -0.06471367
#######################################
WARNING: HESSIAN HAS WRONG INERTIA!!!
NUMBER OF NEGATIVE EIGENVALUES
2
#######################################