11 lines
125 B
Plaintext
11 lines
125 B
Plaintext
#P B3LYP UHF/cc-pvqz TD=(NStates=15,Singlets) 6D 10F guess=mix pop=full nosym scan
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h2 molecule
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0 1
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h
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h 1 R
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R 0.5 70 0.05
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