[molpro-user] ADC2 run

behnam nikoobakht bnikoobakht at yahoo.com
Fri Feb 19 09:34:03 CET 2016


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']

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