[molpro-user] problems of xen2 single point energy calculation in molpro 2002.6
qwen at ualberta.ca
Thu Jun 3 22:25:44 BST 2004
Hi, molpro users
My xen2 single point energy calculation run successfully in molpro 2002.3 package. However, after our cluster was upgraded and installed molpro 2002.6, the same file can not run at all. The error message is "UNREASONABLE NORM. CALCULATION STOPPED". Comparing the two output files running in different version of molpro, the big difference begins from the second iteration of calculating HF energy (the first iteration is the same). After that, the RHF, one-electron, two-electron energies and eletron orbitals are different.
There is two things I am worried about. One is there is one line" Unimplemented atom: XE No density guess". However, this line also does appear in the old output which runs successfully. The other thing is the two version of molpro installed totally different patches, I don't know whether this error has nothing to do with those patches missing in the new version.
I would like to hear some suggestion based on this situation. The two output files named "news.out"(from molpro 2002.6) and "old.out"(from molpro 2002.3) have been attached. Thank you very much.
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