sfBSE/output/H2/EOM-CCSD/h2_scan_step.com
2021-01-19 16:58:52 +01:00

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#P EOMCCSD(NStates=10,EnergyOnly,Singlets,Root=10) cc-pvqz 6D 10F guess=mix pop=full nosym scan
h2 molecule
0 1
h
h 1 R
R 0.5 70 0.05