2021-03-02 16:40:19 +01:00
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$comment
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SF-B2PLYP
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$end
|
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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|
C -0.78248546 0.67208001 0.00000000
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|
C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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|
H 1.54227765 -1.43404123 0.00000000
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|
H -1.54227765 1.43404123 0.00000000
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|
|
H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
|
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|
JOBTYPE = sp
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METHOD = B2PLYP
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BASIS = aug-cc-pVTZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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|
MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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CIS_N_ROOTS = 8
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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|
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RPA = FALSE
|
2021-03-03 08:36:07 +01:00
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|
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AO2MO_DISK = 1000
|
2021-03-02 16:40:19 +01:00
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$end
|
