[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]}




More information about the Molpro-user mailing list