2021-01-26 18:30:12 +01:00
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$comment
|
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|
SF-ADC3
|
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$end
|
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|
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$molecule
|
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|
|
|
0 3
|
|
|
|
|
C -0.78248546 -0.67208001 0.00000000
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|
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|
|
C 0.78248546 -0.67208001 0.00000000
|
|
|
|
|
C -0.78248546 0.67208001 0.00000000
|
|
|
|
|
C 0.78248546 0.67208001 0.00000000
|
|
|
|
|
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
|
|
|
|
|
H 1.54227765 1.43404123 -0.00000000
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|
|
|
|
|
|
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|
|
$end
|
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|
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$rem
|
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|
JOBTYPE = sp
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METHOD = ADC(3)
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|
BASIS = aug-cc-pVDZ
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|
|
MEM_TOTAL = 4000
|
|
|
|
|
MEM_STATIC = 100
|
2021-03-23 15:00:29 +01:00
|
|
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
2021-01-26 18:30:12 +01:00
|
|
|
SPIN_FLIP = TRUE
|
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|
|
UNRESTRICTED = TRUE
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|
RPA = FALSE
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|
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$end
|
