TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: wilhelm on June 09, 2010, 12:15:29 PM
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Hi,
Basically, I would like to do a CCSD(t) single point calculation on top of a b3-lyp optimized structure and follow up with a frequency calculation (I need the thermochemistry data). So I change the control file:
$ricc2
ccsd
or
$ricc2
ccsd(t)
and all I get from ricc2 is:
CCSD, post-CCSD or CC-F12 not yet available
ricc2 ended abnormally
Does this mean I am only able to use CC2 for coupled cluster single point calculations?
Thanks,
Wilhelm
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Hi.
Thanks. I read the manual, but I was confused, as define offers CCSD(t), but it is not mentioned at all in the manual.
Regards,
Wilhelm
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Hi,
CC2 ground and excited states energy and gradient calculations are possible to perform. CCSD and CCSD(T) is implemented for single-point energy calculations only in the new Turbomole 6.2 version.
Regards,
Uwe
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I think it was approximately 9.6.2010 :)
(http://www.cosmologic.de/index.php?cosId=3050&crId=3)
Regards,
Antti
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Which version of the code was it, which offered in define CCSD(T) but did not support it in ricc2?
Christof
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Hi,
At least in version 6.1 the 'list models' command of the ricc2-menu printed out the following choices:
ccs/cis | off | Coupled Cluster or Config. Interaction Singles
mp2 | off | Second Order Moeller-Plesset Perturb. Theory
cis(d) | off | Second Order Perturbative Correction to CIS/CCS
adc(2) | off | Algebraic Diagrammatic Construction to 2. Order
cc2 | off | Approximate CC Singles and Doubles CC2
ccsd | off | Coupled-Cluster Singles and Doubles
ccsd(t) | off | CC Singles and Doubles with pert. triples correct.
cc(3) | off | CC Singles and Doubles with pert. triples correct.
However, running ricc2 with "post-CC2" models resulted in the following error:
========================
internal module stack:
------------------------
ricc2
========================
CCSD, post-CCSD or CC-F12 not yet available
ricc2 ended abnormally
ricc2 ended abnormally
Regards,
Antti
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CCSD, CCSD(T) and CCSD(F12) methods we first released last year with V 6.2.
Christof