rccsd(t) calculations

Aleksey Kuznetsov kuznetsov at cc.usu.edu
Tue Sep 18 16:57:16 BST 2001


Dear Molpro Users,

I try to do single-point CCSD(T) calculations on P4- structure. Having the
input file structure as follows

memory,6,m
gprint,basis,orbital
geometry={...
}
basis=6-311+G(2df)
rhf;...
rccsd(t);...

(I have the same OCC, CLOSED and WF cards for rhf and rccsd(t) calculations)

I obtain the following in the output file:

...
RESULTS
=======

Reference energy ...
Correlation energy ...
!RHF-RCCSD ENERGY ...

Program statistics:

Available memory in ccsd:   5789844
Min. memory needed in ccsd: 2387180
Max. memory used in ccsd:   3411343
Max. memory used in cckext: 0 (0 integral passes)
Max. memory used in cckint: 1548904 (1 integral passes)

ERROR EXIT

Could anybody please help me with this?

Sincerely,
Aleksey kuznetsov.




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