Saving variables

Nathan DeYonker nate at hartree.ccqc.uga.edu
Sat Nov 8 19:27:52 GMT 2003


I have a small question about saving variables in molpro.

We're trying to do some complete basis set extrapolations, so we need to
converge energies to at least 10 decimal places. I have set
gthresh,energy=1.d-10

In my command line I have this:
ci;core,3,1,1;;select,6500.2+kk,,0.01;wf,27,1,3;expec,rel;
eci(k)=energy
ecd(k)=energd
ecr(k)=erel

When the MRCI is finished, the output file reads:
 SETTING ECI(7)         =     -1263.61502541  AU
 SETTING ECD(7)         =     -1263.65873112  AU
 SETTING ECR(7)         =        -8.77710196  AU

and in a table at the end I have
table,r1,eci,ecd,ecr
head,R(A-B),MRCI,MRCI+Q,MRCIrel
digits,10,10,10,10

Now when the program is saving the energies to these variables, how many
significant digits is it saving? If my table produces

   1.5371932903   -1263.6150254057   -1263.6587311177   -8.7771019640

Then the last two digits of my energies can be trusted, correct?

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  Nathan DeYonker              | phone: 706 542-2067
  Ctr. for Comp. Quantum Chem. | fax:   706 542-0406
  University of Georgia        | e-mail: nate at ccqc.uga.edu
  Athens, GA  30602-2556       | http://zopyros.ccqc.uga.edu
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