sfBSE/output/H2/TDDFT/h2_scan_uhf_b3lyp.com

#P B3LYP UHF/cc-pvqz TDA=(NStates=15,Singlets) 6D 10F guess=mix pop=full nosym scan

h2 molecule

0 1
h
h 1 R

R 0.5 70 0.05
H2 B3LYP results 2021-01-20 16:19:16 +01:00			`#P B3LYP UHF/cc-pvqz TDA=(NStates=15,Singlets) 6D 10F guess=mix pop=full nosym scan`
H2 b3lyp results 2021-01-20 08:12:46 +01:00
			`h2 molecule`

			`0 1`
			`h`
			`h 1 R`

			`R 0.5 70 0.05`