CCSD correlation energy infinite (Molpro works).


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Please get rid of nosegment inthe input
Hi Mark,
please get rid of nosegment option in the basis set group.

Without this option I am getting finite CCSD energy
  16   0.0000001551310  -0.3464721739550     1.1     1.2     0.4
17 0.0000000695991 -0.3464721762496 1.1 1.2 0.4
-----------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -0.346472176249560
CCSD total energy / hartree = -78.411268418161650

The energy is different from the one prodiced by MOLPRO
but I assumed (following your input) that all electron are correlated.
I guess that the MOLPRO by default keeps all core electron frozen.
In TCE by defult all electrons are correlated.

Please give a try and let me know how it works.

Best,
Karol

P.S. For RHF reference please use the following form of the TCE group

SCF
SINGLET
RHF
END

TCE
CCSD
2eorb
2emet 13
tilesize 15
END

TASK TCE ENERGY