1
2
3
4
5
6
7
|
GAMESS VERSION = 22 FEB 2006 (R2)
Debian Sarge
Pentium 4
Original input file taken from ../basicPCGAMESS/dvb_gopt_a.in
After GeoOpt of this, the final coordinates were used as the input for a single point energy calculations (unrestricted, no sym) and an IR calculation. For the Raman calculation, the $GRAD and $HESS sections were cut from the PUNCH file of the IR calc and pasted into the Raman calc input file.
To get aonames right, I did a calculation on a C atom with a big basis set, aug-cc-pCVQZ.
|
