CCSD correlation energy infinite (Molpro works).


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11:10:52 PM PST - Thu, Feb 2nd 2012
no "nosegment" & all core electrons frozen & problem solved
After freezing core electrons (and getting rid of nosegment)
TCE gives:

  17   0.0000000679101  -0.3297237707525     0.9     1.0     0.4

-----------------------------------------------------------------

Iterations converge

CCSD correlation energy / hartree =        -0.329723770752516

CCSD total energy / hartree       =       -78.394520012664600


it looks like difference between TCE and Molpro CCSD energies is on the order of 2.2*10^(-8)

Best,
Karol