sfBSE/output/H2/TDDFT/h2_scan_uhf_bhhlyp.com

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2021-01-20 17:13:20 +01:00
#P BHandHLYP UHF/cc-pvqz TDA=(NStates=10) 6D 10F guess=mix pop=full nosym scan
h2 molecule
0 1
h
h 1 R
R 0.5 70 0.05