2021-03-02 16:40:19 +01:00
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|
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$comment
|
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|
|
SF-B2PLYP
|
|
|
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$end
|
|
|
|
|
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$molecule
|
|
|
|
0 3
|
|
|
|
C -0.78248546 -0.67208001 0.00000000
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|
|
|
C 0.78248546 -0.67208001 0.00000000
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|
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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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|
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|
H 1.54227765 1.43404123 -0.00000000
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|
|
|
$end
|
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$rem
|
|
|
|
JOBTYPE = sp
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METHOD = B2PLYP
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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 = 8
|
|
|
|
CIS_SINGLETS = TRUE
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|
|
|
CIS_TRIPLETS = TRUE
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|
|
|
RPA = FALSE
|
2021-03-03 08:36:07 +01:00
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|
|
AO2MO_DISK = 1000
|
2021-03-02 16:40:19 +01:00
|
|
|
$end
|