[molpro-user] cannot get slapaf and dissoc working on 2006.1
Benj FitzPatrick
benjfitz at uchicago.edu
Sun Jan 7 20:27:50 GMT 2007
Hello,
I think I have just missed something obvious, but when I try to run calculation to look at the dissociation of C3H5O
into ketene and the methyl radical using slapaf and its associated dissoc command I get the following error: Unknown
directive DISSOC for command OPTG. Any help would be greatly appreciated, and I included my full input file below.
Thank you,
Benj FitzPatrick
University of Chicago
***,slapaf opt of c3h5o to ketene and ch3***
memory,100,M;
B1= 1.08625631
B2= 1.08479743
B3= 1.43994937
B4= 1.23915581
B5= 1.7
B6= 1.09161544
B7= 1.09694606
B8= 1.09694934
A1= 118.97819271
A2= 118.71597192
A3= 177.63000000
A4= 118.40466512
A5= 109.36893489
A6= 110.89117279
A7= 110.88813305
D1= 180.00000000
D2= 0.00
D3= 180.0
D4= 0.0000
D5= -120.0000
D6= 120.0000
geometry
ang;
nosym;
C;
H, 1, B1;
H, 1, B2, 2, A1;
C, 1, B3, 3, A2, 2, D1;
O, 4, B4, 1, A3, 3, D2;
C, 4, B5, 1, A4, 5, D3;
H, 6, B6, 4, A5, 1, D4;
H, 6, B7, 4, A6, 1, D5;
H, 6, B8, 4, A7, 1, D6;
end
basis=avdz;
{uhf;
wf,31,1,1}
{uks,b3lyp;
wf,31,1,1}
{optg;
method,slc2;
dissoc,ketene=[1,2,3,4,5],methyl=[6,7,8,9]}
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