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The same calculation by NWChem gives the same UCCSD energy but different excitation energies:
CCSD total energy / hartree = -75.993248837113669
Excited state root 1
Excitation energy / hartree = 0.035507922057598
Excited state root 2
Excitation energy / hartree = 0.102790937034369
Excited state root 3
Excitation energy / hartree = 0.204806698436480
Excited state root 4
Excitation energy / hartree = 0.247420373226294
QChem gives the same results as NWChem, so it's very likely that the Pyscf results are wrong.
And uccsd.eomsf_ccsd has the same problem.
The results for spin=0 case are correct.
The text was updated successfully, but these errors were encountered:
sample input as follows:
output energies are as follows:
The same calculation by NWChem gives the same UCCSD energy but different excitation energies:
QChem gives the same results as NWChem, so it's very likely that the Pyscf results are wrong.
And uccsd.eomsf_ccsd has the same problem.
The results for spin=0 case are correct.
The text was updated successfully, but these errors were encountered: