sfBSE/output/H2/TDDFT/h2_scan_uhf_b3lyp.com
2021-01-20 16:19:16 +01:00

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#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