Doublet (Mult 2) case of MP2
Clicked A Few Times
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

Forum Vet
11:17:32 AM PDT - Mon, Apr 10th 2017
SCF input section
You need to add the doublet keyword in the SCF input section

http://nwchemgit.github.io/index.php/Release66:Hartree-Fock_Theory_for_Molecules#Wavefunctio...

ECHO

START ch4a_mp2

TITLE "C4A-MP2"

CHARGE -1

geometry
...
end

BASIS
  * library 6-31G*
END


SCF
 doublet
end

task mp2 energy

Clicked A Few Times
6:39:59 AM PDT - Thu, Apr 13th 2017
Thank you very much!!
Thank you very much!! The calculation could be done normally!


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