| 10:17:00 AM PDT - Mon, Apr 10th 2017 |
|
(NWChem Ver. 6.6)
Hi. I'm trying to run a energy calculation negatively charged (-1) system with MP2, but couldn't find how should mark multiplicity in MP2 section.
Below is a command I just tried, it always ended up with the message,
" scf: no. of closed-shell electrons is not even! 0".
I'd really appreciate comments to improve.
- I'm a novice in this field, please let me know if the information is not enough...
ECHO
START
TITLE "C4A-MP2"
BASIS
* library 6-31G*
END
CHARGE -1
MP2
END
GEOMETRY
END
TASK SCF energy
|