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Adding sp-dft calculations and frequencies for linear structures
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@valerie-vallet
valerie-vallet committed May 8, 2023
1 parent 0b8bcbc commit c31cbcf
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4 changes: 4 additions & 0 deletions .gitignore
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# QZ4P files
*QZ4P*
*VQZP*
*TZ2P-DZP*

# Unfinished ADF calculations
em-uo2cl2phen2.tddft-TDA-camb3lyp*

# AMS files
*.ams
*.pid
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*.sh
*.slurm

# TIFF plots
*.tiff
32 changes: 32 additions & 0 deletions uo2cl2/linear/geom-pbe0-d3-gp/gs-uo2cl2.linear.pbe0-d3.freq.com
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%mem=8000Mb
%NProc=4
%oldchk=gs-uo2cl2.linear.pbe0-d3.optg.chk
%chk=gs-uo2cl2.linear.pbe0-d3.freq.chk
#p PBE1PBE/GEN GFInput GFPrint 5D 7F IOP(6/7=3, 4/69=2, 6/10=1) Pseudo=Read
EmpiricalDispersion=GD3BJ
Symm=(Loose) Int=(UltraFine)
Guess=(Harris)
Scf=(NoVarAcc,MaxCycle=100,conver=8)
Geom=(CheckPoint,ModRedundant)
Symmetry=Loose
Freq=Raman

[UO2Cl4]2-

0 1

L 2 1 3 F

!input file for basis set of U
@/home/vallet/basis.gaussian/U-ECP60MWB_SEG/N
****
Cl 0
Def2TZVP
****
O 0
Def2TZVP
****

!input file for ECP for U
@/home/vallet/basis.gaussian/U-ECP60MWB/N

15,529 changes: 15,529 additions & 0 deletions uo2cl2/linear/geom-pbe0-d3-gp/gs-uo2cl2.linear.pbe0-d3.freq.out
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39 changes: 39 additions & 0 deletions .../fragments/uo2cl2phenaxial/linear/geom-pbe0-d3-gp/uo2cl2phenaxial.linear.pbe0-d3.freq.com
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%mem=24000Mb
%NProcShared=8
%oldchk=uo2cl2phenaxial.linear.pbe0-d3.optg.chk
%chk=uo2cl2phenaxial.linear.pbe0-d3.freq.chk
#p PBE1PBE/GEN GFInput GFPrint 5D 7F IOP(6/7=3, 4/69=2, 6/10=1) Pseudo=Read
EmpiricalDispersion=GD3BJ
Symm=(Loose) Int=(UltraFine)
Guess=(CheckPoint) Geom=(ModRedundant, CheckPoint)
Scf=(NoVarAcc,MaxCycle=100,conver=8)
Freq=Raman

[UO2Cl2(phen)_axial] - PBE0+D3BJ - GS

0 1

L 2 1 3 F

!input file for basis set of U
@/home/vallet/basis.gaussian/U-ECP60MWB_SEG/N
****
Cl 0
Def2TZVP
****
O 0
Def2TZVP
****
N 0
Def2TZVP
****
C 0
Def2TZVP
****
H 0
Def2TZVP
****

!input file for ECP for U
@/home/vallet/basis.gaussian/U-ECP60MWB/N

115,251 changes: 115,251 additions & 0 deletions .../fragments/uo2cl2phenaxial/linear/geom-pbe0-d3-gp/uo2cl2phenaxial.linear.pbe0-d3.freq.out
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40 changes: 40 additions & 0 deletions ...uo2cl2phenequatorial/linear/geom-pbe0-d3-gp/uo22cl2phenequatorial.linear.pbe0-d3.freq.com
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%mem=24000Mb
%NProcShared=8
%oldchk=uo22cl2phenequatorial.linear.pbe0-d3.optg.chk
%chk=uo22cl2phenequatorial.linear.pbe0-d3.freq.chk
#p PBE1PBE/GEN GFInput GFPrint 5D 7F IOP(6/7=3, 4/69=2, 6/10=1) Pseudo=Read
EmpiricalDispersion=GD3BJ
Symm=(Loose) Int=(UltraFine)
Guess=(Harris) Geom=(CheckPoint,ModRedundant)
Scf=(NoVarAcc,MaxCycle=100,conver=8)
Symm=Loose
Freq=Raman

[UO2Cl2(phen)_axial] - PBE0+D3BJ - GS

0 1

L 2 1 3 F

!input file for basis set of U
@/home/vallet/basis.gaussian/U-ECP60MWB_SEG/N
****
Cl 0
Def2TZVP
****
O 0
Def2TZVP
****
N 0
Def2TZVP
****
C 0
Def2TZVP
****
H 0
Def2TZVP
****

!input file for ECP for U
@/home/vallet/basis.gaussian/U-ECP60MWB/N

115,709 changes: 115,709 additions & 0 deletions ...uo2cl2phenequatorial/linear/geom-pbe0-d3-gp/uo22cl2phenequatorial.linear.pbe0-d3.freq.out
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133 changes: 133 additions & 0 deletions ...phen2/uo2cl2phen2/bent/geom-pbe0-d3-gp/Wiberg-Mayer/abs-uo2cl2phen2.qtaim-camb3lyp.SR.run
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#!/bin/sh

"$AMSBIN/ams" << eor
Task SinglePoint
System
Atoms
U -0.0 -0.0 0.117214
O -0.0 1.733935 0.381399
O -0.0 -1.733935 0.381399
N 1.36995 -0.0 2.420459
C 2.689957 -0.0 2.427872
H 3.164126 -0.0 1.452866
C 3.449746 -0.0 3.602363
H 4.529907 -0.0 3.533873
C 2.805392 -0.0 4.808063
H 3.355809 -0.0 5.742818
C 1.402978 -0.0 4.83566
C 0.675468 -0.0 6.060363
H 1.232173 -0.0 6.990761
C -0.675468 0.0 6.060363
H -1.232173 0.0 6.990761
C -1.402978 0.0 4.83566
C -2.805392 0.0 4.808063
H -3.355809 0.0 5.742818
C -3.449746 0.0 3.602363
H -4.529907 0.0 3.533873
C -2.689957 0.0 2.427872
H -3.164126 0.0 1.452866
N -1.36995 0.0 2.420459
C -0.718489 0.0 3.601999
C 0.718489 -0.0 3.601999
Cl 2.497853 -0.0 -0.7978499999999999
Cl -2.497853 0.0 -0.7978499999999999
N -0.0 1.352207 -2.32154
C -0.0 2.666937 -2.312203
H -0.0 3.131546 -1.333522
C -0.0 3.4412 -3.477571
H -0.0 4.521239 -3.402453
C -0.0 2.808361 -4.691998
H -0.0 3.370517 -5.61982
C -0.0 1.406667 -4.733708
C -0.0 0.676077 -5.958124
H -0.0 1.230366 -6.890288
C -0.0 -0.676077 -5.958124
H -0.0 -1.230366 -6.890288
C -0.0 -1.406667 -4.733708
C -0.0 -2.808361 -4.691998
H -0.0 -3.370517 -5.61982
C -0.0 -3.4412 -3.477571
H -0.0 -4.521239 -3.402453
C -0.0 -2.666937 -2.312203
H -0.0 -3.131546 -1.333522
N -0.0 -1.352207 -2.32154
C 0.0 -0.717784 -3.503763
C 0.0 0.717784 -3.503763
End
BondOrders
1 2 1.0
1 3 1.0
1 4 1.0
1 23 1.0
1 26 1.0
1 27 1.0
4 5 2.0
4 25 1.0
5 6 1.0
5 7 1.0
7 8 1.0
7 9 2.0
9 10 1.0
9 11 1.0
11 12 1.0
11 25 2.0
12 13 1.0
12 14 2.0
14 15 1.0
14 16 1.0
16 17 1.0
16 24 2.0
17 18 1.0
17 19 2.0
19 20 1.0
19 21 1.0
21 22 1.0
21 23 2.0
23 24 1.0
24 25 1.0
28 29 2.0
28 49 1.0
29 30 1.0
29 31 1.0
31 32 1.0
31 33 2.0
33 34 1.0
33 35 1.0
35 36 1.0
35 49 2.0
36 37 1.0
36 38 2.0
38 39 1.0
38 40 1.0
40 41 1.0
40 48 2.0
41 42 1.0
41 43 2.0
43 44 1.0
43 45 1.0
45 46 1.0
45 47 2.0
47 48 1.0
48 49 1.0
End
End
Engine ADF
Basis
Type TZ2P
Core None
End
Save TAPE10
AllPoints Yes
XC
libxc CAM-B3LYP
End
Symmetry NOSYM
QTAIM
Enabled Yes
AnalysisLevel Extended
End
EndEngine
eor

35 changes: 35 additions & 0 deletions uo2cl2phen2/uo2cl2phen2/bent/geom-pbe0-d3-gp/sp-dft-xc/gs-uo2cl2phen2.b3lyp.sp.com
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%mem=16000Mb
%NProc=8
%oldchk=gs-uo2cl2phen2.mp2.sp.chk
%chk=gs-uo2cl2phen2.pbe0.sp.chk
#p B3LYP/GEN GFInput GFPrint 5D 7F IOP(6/7=3, 4/69=2, 6/10=1) Pseudo=Read
Symm=(Loose) Int=(UltraFine)
Guess=(CheckPoint) Geom=CheckPoint
Scf=(NoVarAcc,MaxCycle=100,conver=8)

[UO2cl2(phen)2] - MP2 - GS

0 1

!input file for basis set of U
@/home/vallet/basis.gaussian/U-ECP60MWB_SEG/N
****
Cl 0
Def2TZVP
****
O 0
Def2TZVP
****
N 0
Def2TZVP
****
C 0
Def2TZVP
****
H 0
Def2TZVP
****

!input file for ECP for U
@/home/vallet/basis.gaussian/U-ECP60MWB/N

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