CCSD(t)

[wilhelm]

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

[wilhelm]

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

[uwe]

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

[antti_karttunen]

I think it was approximately 9.6.2010 
(http://www.cosmologic.de/index.php?cosId=3050&crId=3)

Regards,
Antti

[christof.haettig]

Which version of the code was it, which offered in define CCSD(T) but did not support it in ricc2?

Christof

[antti_karttunen]

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

[christof.haettig]

CCSD, CCSD(T) and CCSD(F12) methods we first released last year with V 6.2.
Christof