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using rest=3 for excited state calculation

  • phelanyu
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5 years 3 months ago #673 by phelanyu
using rest=3 for excited state calculation was created by phelanyu
Hello,

I'm trying to perform CCSD calculations of oscillator strengths beyond the first excited state. Following the manual, I first ran a CCS calculation with 4 roots, then ran the higher order calculation with the rest=3 option with the FORT files of the CCS run in the same directory. For getting the oscillator strength between the ground and second excited state, I entered the following code before the geometry specification:

basis=cc-pCVDZ
calc=CCSD
mem=500MB
diag=follow
nstates=2
rest=3
1 3
dens=6

However, after converging the CI energies for the first root, the program terminates "normally" without calculating the density matrix.

Is there something incorrect about how I am invoking the rest=3 option as an initial guess? I have attached my CCS and CCSD output files. Thanks!

Best regards,
Phelan
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  • kallay
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5 years 3 months ago #674 by kallay
Replied by kallay on topic using rest=3 for excited state calculation
Dear Phelan,
Please note that your second input file should include nstate=2 instead of nstates=2.
Best regards,
Mihaly Kallay
The following user(s) said Thank You: phelanyu

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