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