Hi all, I am trying to understand when CCSD is considered to be converged. According to manual (http://www.molpro.net/info/current//doc/manual/node322.html)
"The convergence thresholds can be modified using THRESH,ENERGY=thrden,COEFF=thrvar Convergence is reached if the energy change is smaller than thrden (default 1.d-6) and the square sum of the amplitude changes is smaller than thrvar (default (1.d-10)." What are amplitude changes? VAR(S) and VAR(P)? And what those variables actually mean? Change in sibles and pairs energies? There is also global directive GTHRESH, where COEFF key means "Convergence threshold for coefficients in CI and CCSD (default 1.d-4)" (http://www.molpro.net/info/current//doc/manual/node62.html#command:gthresh), but this is apparently different that what is said at CCSD THRESH manual page. And moreover it seems to me, that the implicit value of COEFF is 1.d-5. How to print out CCSD coefficients to the output file? I have very slowly converging dipole-bound anion and I would like to relax convergence criteria, the energy change is negligible and constant (1d-8), but the job doesn't stop here. Also, is it possible to restart CCSD calculation from the last already done iteration (for both open (rsscd(t)) and closed shell systems)? When I write int and wfu files and I use them in the next run, only HF reference is restarted, but not CCSD. Thanks in advance Dan -- Daniel Svozil, PhD Institute of Organic Chemistry and Biochemistry and Center for Complex Molecular Systems and Biomolecules http://www.molecular.cz/ Czech Republic phone: +420-220 410 313 ----- End forwarded message ----- -- Daniel Svozil, PhD Institute of Organic Chemistry and Biochemistry and Center for Complex Molecular Systems and Biomolecules http://www.molecular.cz/ Czech Republic phone: +420-220 410 313
