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Added files for CC3 inputs / outputs #14

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35ec48a
Create folder to put input / output files related to question 14433
JEAM-professional Aug 18, 2025
c1b3bf2
Add files via upload
JEAM-professional Aug 18, 2025
078ec61
Comparison between EOM-CCSD and CC3 exc. energies
JEAM-professional Aug 18, 2025
6508e2f
Uploading geomtetry otptimization files
JEAM-professional Aug 29, 2025
9d3d85c
Uploading frequency calc. filed
JEAM-professional Aug 29, 2025
9b8f541
Adding CCSD(T)/aDZ optimizations
JEAM-professional Sep 4, 2025
2a62be4
Adding CCSD(T)/TZ optimizations
JEAM-professional Sep 4, 2025
e70999d
Moving the CCSD(T)/DZ optimizations
JEAM-professional Sep 4, 2025
9cc6b3c
Deleting old DZ optimizations (CO)
JEAM-professional Sep 4, 2025
ad15db1
Deleting old DZ optimizations (C2v)
JEAM-professional Sep 4, 2025
8e7f8ad
Deleting old DZ optimizations (C3v)
JEAM-professional Sep 4, 2025
26a8377
Deleting old DZ optimizations (D3h)
JEAM-professional Sep 4, 2025
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136 changes: 136 additions & 0 deletions 14433/CC3/C2v/GENBAS
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C:cc-pVDZ
cc-pVDZ

3
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O:cc-pVDZ
cc-pVDZ

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Fe:cc-pVDZ
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45 changes: 45 additions & 0 deletions 14433/CC3/C2v/ZMAT
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Original file line number Diff line number Diff line change
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SPE on FeCO4 (C2v), S0
Fe
C 1 rFeCShort
C 1 rFeCShort 2 aCCShort
C 1 rFeCLong 3 aCCLS 2 d4132
C 1 rFeCLong 2 aCCLS 3 d4132
O 1 rFeOShort 2 aCOShort 3 d0
O 1 rFeOShort 3 aCOShort 2 d0
O 1 rFeOLong 4 aCOLong 5 d0
O 1 rFeOLong 5 aCOLong 4 d0

rFeCShort = 1.796531369024685
rFeOShort = 2.954078447724298
rFeCLong = 1.844669135626477
rFeOLong = 2.998901502428020
aCCShort = 125.934062788513884
aCCLS = 92.171227592695573
aCOShort = 123.076776576971298
aCOLong = 169.817824805546564
d0 = 0.00000
d4132 = 94.261171532490849

*ACES2(CALC = CC3
BASIS = SPECIAL
DROPMO = 1>13
RELATIVTY = X2C1E
SCF_CONV = 10
CC_CONV = 8
LINEQ_CONV = 8
SCF_MAXCYC = 500
CC_MAXCYC = 500
LINEQ_MAXCYC = 500
MEMORY = 32
MEM_UNIT = GB)

Fe:cc-pVDZ
C:cc-pVDZ
C:cc-pVDZ
C:cc-pVDZ
C:cc-pVDZ
O:cc-pVDZ
O:cc-pVDZ
O:cc-pVDZ
O:cc-pVDZ

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