2021-02-08 15:47:19 +01:00
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$comment
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EOM-SF-CC(2,3)
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$end
|
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$molecule
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0 3
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|
C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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|
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|
C -0.78248546 0.67208001 0.00000000
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|
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|
|
C 0.78248546 0.67208001 0.00000000
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|
H -1.54227765 -1.43404123 -0.00000000
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|
H 1.54227765 -1.43404123 0.00000000
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|
|
H -1.54227765 1.43404123 0.00000000
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|
|
|
|
H 1.54227765 1.43404123 -0.00000000
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|
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$end
|
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$rem
|
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JOBTYPE = sp
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METHOD = eom-cc(2,3)
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BASIS = aug-cc-pVTZ
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SCF_CONVERGENCE = 9
|
2021-02-11 21:58:22 +01:00
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MAX_SCF_CYCLES = 100
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MEM_TOTAL = 4000
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MEM_STATIC = 1000
|
2021-02-08 15:47:19 +01:00
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SF_STATES = [2,2,0,0,0,0,0,0]
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
|
