[molpro-user] ADC2 run

[Tatiana Korona]

Dear Behnam,

You have used the wrong command.

hf
cc2,-15.1,adc2=2,trans=1

is the right one if you want to use nonlocal ADC(2) (also see the test job 
h2o_vcc2.test).

Ask Daniel Kats for the correct sequence of commands for the local ADC(2) 
method.

Best wishes,

Tatiana



On Fri, 19 Feb 2016, behnam nikoobakht wrote:

> Dear molpro user,
>
> I am trying to perform adc2 calcuation in order to calcuate the energy of excited states.I am using this input (see below). But, it seems that the program does not recognize the adc2 keyword in the input file.Is there any idea to run properly this adc calcuation?
> Thank you very much in advance for your help.
> Best regards,Behnam
> This is my input:
> ***,fenchone CCSD!
> {memory,90000,m}
> gprint,basis
> gexpec,dm,sm,qm
> !
> basis={C=cc-pVDZ;H=cc-pVDZ;O=t-aug-cc-pVDZ}
> 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,-15.1, adc2=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',' 11.1',' 12.1',' 13.1',' 14.1',' 15.1']
>
>

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