Can NWCHEM calculate phosphorescence?
Click here for full thread
Forum Vet
8:12:30 PM PDT - Wed, Apr 22nd 2020
GAMESS spin-flip cis with 6-31G+(d) gives the gap of S0-T1 of gaseous uracil is far from of that obtained by spin-flip TDDFT with pbe0 which cannot be compared wtih the experimental data, whereas b3lyp cannot converge in this calculation.
Very Best Regards!