Sent to CCL by: "Peterson, Kirk" [kipeters\a/wsu.edu]
Dear Pierre,
I'm not sure why the first syntax doesn't work, but in the 2nd case you need to
add your extra electron
to your total number of electrons, i.e., if your molecule really does have a
negative charge then the total
number of electrons is 86, not 85, i.e., wf,86,1,1
best regards,
-Kirk
> On Oct 29, 2014, at 4:28 AM, Pierre Archirel pierre.archirel/au-psud.fr
<owner-chemistry _ ccl.net> wrote:
>
>
> Sent to CCL by: "Pierre Archirel" [pierre.archirel..u-psud.fr]
> Dear colleagues,
> I use molpro only rarely, could you help me with this symmetry issue?
> My molpro version is the following:
>
> Version 2010.1 linked 21 Dec 2010 10:58:30
>
> My system is a doublet anion with a C2v symmetry
> (4 symmetries a1, b1, b2, a2)
> I want to calculate the energies of the 4 states, A1, B1, B2, A2.
>
>> From the molpro manual I build the following data:
>
> set,nelec=85,sym=1,spin=1,charge=-1
>
> geometry={
> A, C, 2.996448 1.730000 0.000000;
> ..
> A, O, 3.070926 -1.773000 0.000000;}
>
> basis=aug-cc-pvdz
> int
> rhf
>
> and get the following lines in the output:
> SETTING SYM = 1.00000000
> and then
> Initial alpha occupancy: 22 15 4 2
> Initial beta occupancy: 22 14 4 2
> Wave function symmetry: 2
>
> so that sym=1 is not operating and consequently I get the same rhf energy
with sym=1,2,3,4 (that of symmetry 2).
>
> If now I give the alternative data:
> {rhf;
>
> wf,85,1,1;
> closed,22,14,4,2;
> open , 1,0,0,0 }
>
> (also asking for symmetry 1) I get the following error:
>
> SYMMETRIES FROM ORBITAL RESTRICTIONS AND WF CARD NOT CONSISTENT: 1 2
MS2= 1 NOPEN= 1
>
> GLOBAL ERROR fehler on processor 0
>
> So, how shall I ask for a given symmetry?
> Many thanks in advance,
> Pierre Archirel
> LCP, universite Paris-11 Orsay, France
> pierre.archirel::u-psud.fr>
>