26 lines
301 B
Groff
26 lines
301 B
Groff
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$comment
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SF-B3LYP
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$end
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$molecule
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read
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$end
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$rem
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JOBTYPE = sp
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METHOD = B3LYP
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BASIS = aug-cc-pVQZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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SCF_GUESS = READ
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$end
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