ccsd(t) C1 structre geometry optimization error

Elena Jakubikova elena at lamar.ColoState.EDU
Fri Jan 31 19:12:58 GMT 2003


you don't mention which version of Molpro you are running. Is it a 2000 or
2002 version of Molpro? Did you compile Molpro with the large file
support? That can make a big difference. While Molpro 2002 automatically
compiles with the large file support under linux, Molpro 2000 doesn't.
Operating system version makes a difference too.
See for discussion
Aleksey also never mentioned version of molpro + version of operating
system, but from the looks of the error I think he doesn't have the
large file support enabled in his installation and his calculation fails
when the temporary file storing the integrals reaches the size of 2GB. Or
maybe he doesn't use linux at all and he simply didn't have enough disk
space to store the files. It would be good to hear from him in more
detail about his problem, because like this one can only guess. 
Anyway, I had no intention of blaming Red Hat here, we use it too :-)


On Fri, 31 Jan 2003, Carl Krauthauser wrote:

> Elena,
> With all due respect to the known problem with respect to large files, I 
> am using Red Hat 8.0, and I had no problem running this structure.  I 
> ran across the same error message that Olga did with respect to doing 
> open shell ccsd(t), the solution being addressed by another posting. 
>  Red Hat does the job just fine.

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