[molpro-user] CCSD calcuation

[Tatiana Korona]

Dear Behnam,

It depends on where your job stops. If in EOM, then you can try to give a 
smaller maxdav parameter (see the manual). Note that according to your input you 
want to calculate energy and first-order properties for the ground state and 
excitation energies (no transition moments etc.). Is this right?

Best wishes,

Tatiana

On Tue, 8 Mar 2016, behnam nikoobakht wrote:

> Dear molpro users,
>
> I want to perform CCSD calcuation for fenchone molecule using relatively large basis setscc-pVTZ for C and H  atoms and t-aug-cc-pVTZ for O atom.   I have used the largest meomerywhich is avaiavle in our cluster. But, this calcuation still needs more memory. Now, my question is
> that is there any way to overcome this problem using for e.g an appromxiation method which allows
> to run this calcuation without problem?
> Thank you very much in advance for your help
>
> This is my input:
> ***,fenchone CCSD!
> {memory,100000,m}
> gprint,basis
> gexpec,dm,sm,qm
> !
> basis={C=cc-pVTZ;H=cc-pVTZ;O=t-aug-cc-pVTZ}
> geomtyp=xyz
> geometry={
> 27
> geometry input
>  O , 2.52970, 0.38020, 1.47680
>  C ,-0.00430,-1.22180, 2.23870
>  C , 0.08010, 0.13640, 1.50670
>  C ,-0.17180, 1.24990, 2.53740
>  C , 1.48290, 0.29150, 0.86900
>  C , 2.56330, 0.02430,-1.44260
>  C , 1.30210, 0.32480,-0.65290
>  C ,-0.81640, 1.56820,-0.41490
>  C , 0.64650, 1.72070,-0.93530
>  C ,-0.81180, 0.15900, 0.22540
>  C , 0.06770,-0.60030,-0.79900
>  H ,-0.97930,-1.32250, 2.73060
>  H , 0.12180,-2.07670, 1.56710
>  H , 0.77570,-1.28140, 3.00480
>  H ,-1.18590, 1.17540, 2.94880
>  H , 0.54140, 1.15220, 3.36210
>  H ,-0.04800, 2.25300, 2.11900
>  H , 2.92940,-0.98710,-1.23330
>  H , 2.38290, 0.10720,-2.52080
>  H , 3.36260, 0.72190,-1.17070
>  H ,-1.11110, 2.36140, 0.27670
>  H ,-1.52850, 1.59220,-1.24710
>  H , 0.67390, 1.91530,-2.01370
>  H , 1.19500, 2.53440,-0.44830
>  H ,-1.81180,-0.25320, 0.39360
>  H ,-0.35010,-0.58040,-1.81250
>  H , 0.27670,-1.64230,-0.53650
> }
> hf
> ccsd
> save,files
> eom,-10.1
> show,energy
> set,state= [' 1.1',' 2.1',' 3.1',' 4.1',' 5.1',' 6.1',' 7.1',' 8.1',' 9.1',' 10.1']
>
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND