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CBD outputs and inputs

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This commit is contained in:
EnzoMonino 2021-01-21 18:00:27 +01:00
parent d22dee6a00
commit d0faf9f87a
15 changed files with 3281 additions and 0 deletions
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41
output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc2_x.inp Normal file
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$comment
SF-ADC2-x
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = CC-PVTZ
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 3
EE_SINGLETS = 3
N_FROZEN_CORE = 0
SF_STATES = 2
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

41
output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc3.inp Normal file
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@ -0,0 +1,41 @@
$comment
SF-ADC3
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = CC-PVTZ
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 3
EE_SINGLETS = 3
N_FROZEN_CORE = 0
SF_STATES = 2
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

39
output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2.inp Normal file
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@ -0,0 +1,39 @@
$comment
SF-ADC2
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
BASIS = CC-PVTZ
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 3
EE_SINGLETS = 3
N_FROZEN_CORE = 0
SF_STATES = 2
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

37
output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2_x.inp Normal file
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@ -0,0 +1,37 @@
$comment
SF-ADC2-X
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = CC-PVTZ
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 2
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
N_FROZEN_CORE = 0
$end

1384
output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc2_x.log Normal file
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File diff suppressed because it is too large Load Diff

39
output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc3.inp Normal file
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@ -0,0 +1,39 @@
$comment
SF-ADC3
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = CC-PVTZ
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 3
EE_SINGLETS = 3
N_FROZEN_CORE = 0
SF_STATES = 2
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

1375
output/cbutadiene/SF-ADC/cbutadiene_square_sf_adc3.log Normal file
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File diff suppressed because it is too large Load Diff

42
output/cbutadiene/SF-CIS/cbutadiene_rect_sf_cis.inp Normal file
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@ -0,0 +1,42 @@
$comment
SF-CIS
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
SCF_GUESS = CORE
$end

39
output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.inp Normal file
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@ -0,0 +1,39 @@
$comment
SF-CIS
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

42
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_b3lyp.inp Normal file
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@ -0,0 +1,42 @@
$comment
SF-B3LYP
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

42
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_bhhlyp.inp Normal file
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@ -0,0 +1,42 @@
$comment
SF-BHHLYP
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = BHHLYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

42
output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_blyp.inp Normal file
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@ -0,0 +1,42 @@
$comment
SF-BLYP
$end
$molecule
0 3
C
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = BLYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
N_FROZEN_CORE = 0
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

39
output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_b3lyp.inp Normal file
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@ -0,0 +1,39 @@
$comment
SF-B3LYP
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

40
output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_bhhlyp.inp Normal file
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@ -0,0 +1,40 @@
$comment
SF-BHHLYP
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = BHHLYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
N_FROZEN_CORE = 0
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end

39
output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_blyp.inp Normal file
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@ -0,0 +1,39 @@
$comment
SF-TDDFT
$end
$molecule
0 3
C
C 1 cc
C 2 cc 1 ccc
C 3 cc 2 ccc 1 dihc
H 1 hc 2 hcc 3 dihh
H 2 hc 3 hcc 4 dihh
H 3 hc 4 hcc 1 dihh
H 4 hc 1 hcc 2 dihh
cc 1.439000
ccc 90.000
ccc 90.000
dihc 0.000
hc 1.073000
hcc 135.000
dihh 180.000
$end
$rem
JOBTYPE = sp
METHOD = BLYP
BASIS = CC-PVTZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 500
MAX_CIS_CYCLES = 500
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
RPA = FALSE
$end