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input and output SF-ADC

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This commit is contained in:
EnzoMonino 2021-01-26 18:30:12 +01:00
parent 52bcc20123
commit d8ab899fe8
6 changed files with 3792 additions and 0 deletions
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29
SF-ADC/sf-adc2-x/AVDZ/CBD_sf_adc2_x_avdz.inp Normal file
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$comment
SF-ADC2-X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
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
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 2
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

1265
SF-ADC/sf-adc2-x/AVDZ/CBD_sf_adc2_x_avdz.log Normal file
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29
SF-ADC/sf-adc2/AVDZ/CBD_sf_adc2_avdz.inp Normal file
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@ -0,0 +1,29 @@
$comment
SF-ADC2
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
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
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 2
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

1197
SF-ADC/sf-adc2/AVDZ/CBD_sf_adc2_avdz.log Normal file
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29
SF-ADC/sf-adc3/AVDZ/CBD_sf_adc3_avdz.inp Normal file
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$comment
SF-ADC3
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
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
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 2
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

1243
SF-ADC/sf-adc3/AVDZ/CBD_sf_adc3_avdz.log Normal file
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