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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