[molpro-user] Excitation energy calculation with CASSCF

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Rinsha Chk

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Jan 13, 2022, 12:45:09 AMJan 13
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Hi,
I am new to molpro and CASSCF calculation. Currently I am trying to do an excitation energy calculation (casscf(6,4)) for an azobenzene system. The input is given below,

***,compound1
MEMORY,100,M
file,1,compound1.int
file,2,compound1.wfu

gprint,basis
gprint,orbital

print,orbitals,civector   !this is optional: print the occupied orbitals
                          !and the CI vector
                          !by default, only coefficients larger than 0.05
                          !are printed.
geomtyp=xyz
geometry={
56

(cordinates)
}

basis=6-31+G(d)        !Select basis set
spinm=[0]

{hf                    !Perform HF calculation
wf,NELEC=196,SYM=1,spin=0,CHARGE=1
}

{casscf;                !Perform CASSCF calculation,using the HF orbitals as starting guess.
closed,95            
occ,99            
wf,NELEC=196,SYM=1,spin=0,CHARGE=1
}    
E(0)=energy(1)            !save scf energy in variable E(0)
E_Q(0)=energd0(1)

{table,spinm,E
head,Spin_mult(2S),CASSCF
save,casscf_all.tab
title,Results for compound1, basis=$basis !title for the table
sort,2,1}

put,molden,compound1.molden;



But I am not able to see any data corresponding to S0 to S1 transition, and  I am not sure whether the input is correct for that particular calculation...
Suggestion on this issues is appreciated...



--
Thanks and Regards,
Rinsha. C H

Terrry Frankcombe

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Feb 10, 2022, 2:04:19 AMFeb 10
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Rinsha, you need to tell multi to calculate results for more than one state with a state command. Note that the results will be from state-averaged orbitals. In other words they won't be optimised to give good answers for either state, but a compromise. 
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