CCL: Gaussian Job

[Robert Molt <r.molt.chemical.physics-.-gmail.com>]

 Sent to CCL by: Robert Molt [r.molt.chemical.physics.:.gmail.com]
 CAS, in GAMESS, is called FORS. Search for $DET in the manual.
If you're intent on a very accurate wavefunction for a small molecule,
 I
 would recommend CFOUR, ACES2, Dalton, something like that. Those 3 all
 have coupled cluster capabilities to do CCSD, CCSDT, and CCSDTQ for
 CFOUR at least. They also have perturbative calculations of triples,
 quadruples, etc. CFOUR and ACES2 are relatively easy to use, never
 tried
 Dalton. GAMESS can do CCSD, but I believe it is a lot slower than ACES2
 or CFOUR.
 On 3/18/15 7:51 AM, Sergio Manzetti sergio.manzetti*outlook.com wrote:
>  Sent to CCL by: "Sergio  Manzetti" [sergio.manzetti__outlook.com]
>  Thanks Brian. At the end of the day, G09 was not able to solve this structure. I
>  am trying GAMESS instead, however I cannot find an equivalent to CASSCF  method
>  in the example section of GAMESS US. Can anyone recommend the most accurate
>  method to treat a very small system (Computational time and speed is
>  irrelevant)?
>  Thanks>
 --
 Dr. Robert Molt Jr.
 r.molt.chemical.physics-$-gmail.com
 Nigel Richards Research Group
 Department of Chemistry & Chemical Biology
 Indiana University-Purdue University Indianapolis
 LD 326
 402 N. Blackford St.
 Indianapolis, IN 46202