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new molecules

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This commit is contained in:
Pierre-Francois Loos 2023-11-11 23:03:11 +01:00
parent 436231df11
commit 78cb8f30b4
52 changed files with 251 additions and 1 deletions
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mol/B2.xyz Normal file
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B 0.0 0.0 0.0
B 0.0 0.0 1.5900

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mol/BN.xyz Normal file
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B 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.281

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mol/BeH2/BeH2.0.00.xyz Normal file
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Be 0.0 0.0 0.0
H 0.0 2.54 0.0
H 0.0 -2.54 0.0

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mol/BeH2/BeH2.0.25.xyz Normal file
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Be 0.0 0.0 0.0
H 0.25 2.425 0.0
H 0.25 -2.425 0.0

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mol/BeH2/BeH2.0.50.xyz Normal file
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Be 0.0 0.0 0.0
H 0.5 2.31 0.0
H 0.5 -2.31 0.0

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mol/BeH2/BeH2.0.75.xyz Normal file
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Be 0.0 0.0 0.0
H 0.75 2.195 0.0
H 0.75 -2.195 0.0

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mol/BeH2/BeH2.1.00.xyz Normal file
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Be 0.0 0.0 0.0
H 1.00 2.08 0.0
H 1.00 -2.08 0.0

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mol/BeH2/BeH2.1.25.xyz Normal file
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Be 0.0 0.0 0.0
H 1.25 1.965 0.0
H 1.25 -1.965 0.0

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mol/BeH2/BeH2.1.50.xyz Normal file
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Be 0.0 0.0 0.0
H 1.5 1.85 0.0
H 1.5 -1.85 0.0

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mol/BeH2/BeH2.1.75.xyz Normal file
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Be 0.0 0.0 0.0
H 1.75 1.735 0.0
H 1.75 -1.735 0.0

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mol/BeH2/BeH2.2.00.xyz Normal file
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Be 0.0 0.0 0.0
H 2.0 1.62 0.0
H 2.0 -1.62 0.0

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mol/BeH2/BeH2.2.25.xyz Normal file
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Be 0.0 0.0 0.0
H 2.25 1.505 0.0
H 2.25 -1.505 0.0

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mol/BeH2/BeH2.2.50.xyz Normal file
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Be 0.0 0.0 0.0
H 2.5 1.39 0.0
H 2.5 -1.39 0.0

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mol/BeH2/BeH2.2.75.xyz Normal file
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Be 0.0 0.0 0.0
H 2.75 1.275 0.0
H 2.75 -1.275 0.0

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mol/BeH2/BeH2.3.00.xyz Normal file
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Be 0.0 0.0 0.0
H 3.0 1.16 0.0
H 3.0 -1.16 0.0

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mol/BeH2/BeH2.3.25.xyz Normal file
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Be 0.0 0.0 0.0
H 3.25 1.045 0.0
H 3.25 -1.045 0.0

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mol/BeH2/BeH2.3.50.xyz Normal file
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Be 0.0 0.0 0.0
H 3.5 0.93 0.0
H 3.5 -0.93 0.0

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mol/BeH2/BeH2.3.75.xyz Normal file
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Be 0.0 0.0 0.0
H 3.75 0.815 0.0
H 3.75 -0.815 0.0

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mol/BeH2/BeH2.4.00.xyz Normal file
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Be 0.0 0.0 0.0
H 4.0 0.7 0.0
H 4.0 -0.7 0.0

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mol/C2.xyz Normal file
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C 0.0 0.0 0.0
C 0.0 0.0 1.2425

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mol/Cr2.xyz Normal file
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Cr 0.0 0.0 0.0
Cr 0.0 0.0 1.68

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mol/GW20/Ar.xyz Normal file
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Argon; atom; s
Ar 0.0 0.0 0.0

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mol/GW20/BF.xyz Normal file
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Fluoroborane; experimental structure from HCP92; s
B 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.2626

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mol/GW20/BH3.xyz Normal file
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Borane; experimental structure from HCP92; s
B 0.0000 0.0000 0.0000
H 0.0000 0.0000 1.19
H 0.0000 1.0306 -0.595
H 0.0000 -1.0306 -0.595

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mol/GW20/BN.xyz Normal file
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Boron nitride; experimental structure from HCP92; s
B 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.281

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mol/GW20/BeO.xyz Normal file
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Beryllium monoxide; experimental structure from HCP92; s
Be 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.3308

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mol/GW20/CH4.xyz Normal file
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Methane; experimental structure from HCP92; m
C 0.0000 0.0000 0.0000
H 0.6276 -0.6275 0.6276
H -0.6276 0.6276 0.6276
H -0.6276 -0.6276 -0.6276
H 0.6276 0.6276 -0.6276

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mol/GW20/CO.xyz Normal file
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Carbon monoxide; experimental structure from HCP92; s
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.283

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mol/GW20/Cu2.xyz Normal file
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Copper dimer; experimental structure form HCP92; s
Cu 0.0 0.0 0.0
Cu 0.0 0.0 2.2197

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mol/GW20/F2.xyz Normal file
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Fluorine; experimental structure from HCP92; s
F 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.4119

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mol/GW20/H2.xyz Normal file
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Hydrogen; experimental structure from HCP92; s
H 0.0000 0.0000 0.0000
H 0.0000 0.0000 0.74144

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mol/GW20/H2O.xyz Normal file
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Water; experimental structure from HCP92; s
O 0.0000 0.0000 0.0000
H 0.7571 0.0000 0.5861
H -0.7571 0.0000 0.5861

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mol/GW20/HCl.xyz Normal file
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Hydrogen chloride; experimental structure from HCP92; s
H 0.0000 0.0000 0.0000
Cl 0.0000 0.0000 1.2746

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mol/GW20/HF.xyz Normal file
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Hydrogen fluoride; experimental structure from HCP92; s
H 0.0000 0.0000 0.0000
F 0.0000 0.0000 0.9169

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mol/GW20/He.xyz Normal file
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Helium; atom; s
He 0.0 0.0 0.0

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mol/GW20/Li2.xyz Normal file
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Lithium dimer; experimental structure from HCP92; s
Li 0.0000 0.0000 0.0000
Li 0.0000 0.0000 2.6729

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mol/GW20/LiF.xyz Normal file
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Lithium fluoride; experimental structure from HCP92; s
Li 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.5639

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mol/GW20/LiH.xyz Normal file
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Lithium hydride; experimental structure from HCP92; s
Li 0.0000 0.0000 0.0000
H 0.0000 0.0000 1.5949

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mol/GW20/N2.xyz Normal file
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Nitrogen; experimental structure from HCP92; s
N 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.0977

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mol/GW20/NH3.xyz Normal file
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Amonia; experimental structure from HCP92; s
N 0.0000 0.0000 0.0000
H 0.0000 -0.9377 -0.3816
H 0.8121 0.4689 -0.3816
H -0.8121 0.4689 -0.3816

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mol/GW20/Ne.xyz Normal file
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Neon; atom; s
Ne 0.0 0.0 0.0

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mol/GW20/O3.xyz Normal file
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Ozon; experimental structure from HCP92; s
O 0.0000 0.0000 0.0000
O 1.0869 0.0000 0.6600
O -1.0869 0.0000 0.6600

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mol/GW20/SH2.xyz Normal file
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Hydrogen sulfide; experimental structure from HCP92; s
S 0.0000 0.0000 0.0000
H 0.9617 0.0000 0.9268
H -0.9617 0.0000 0.9268

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mol/H4.xyz Normal file
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H -1.190649 0.000000 0.000000
H -0.396883 0.000000 0.000000
H 0.396883 0.000000 0.000000
H 1.190649 0.000000 0.000000

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mol/Kr.xyz Normal file
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Kr 0.0 0.0 0.0

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mol/LiF.xyz Normal file
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Li 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.5639

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mol/O3.xyz Normal file
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O 0.0000 0.0000 0.0000
O 1.0869 0.0000 0.6600
O -1.0869 0.0000 0.6600

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mol/h10_pyramid.xyz Normal file
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H 0.00000000000 0.00000000000 0.00000000000
H 1.00000000000 1.73205080757 0.00000000000
H 2.00000000000 0.00000000000 0.00000000000
H 3.00000000000 1.73205080757 0.00000000000
H 4.00000000000 0.00000000000 0.00000000000
H 2.00000000000 3.46410161514 0.00000000000
H 1.00000000000 0.57735026919 1.63299316186
H 2.00000000000 2.30940107676 1.63299316186
H 3.00000000000 0.57735026919 1.63299316186
H 2.00000000000 1.15470053838 3.26598632372

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mol/h10_triangle.xyz Normal file
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H 0.00000000000 0.00000000000 0.00000000000
H 1.00000000000 1.73205080757 0.00000000000
H 2.00000000000 0.00000000000 0.00000000000
H 3.00000000000 1.73205080757 0.00000000000
H 4.00000000000 0.00000000000 0.00000000000
H 2.00000000000 3.46410161514 0.00000000000
H -1.00000000000 -1.73205080757 0.00000000000
H 1.00000000000 -1.73205080757 0.00000000000
H 3.00000000000 -1.73205080757 0.00000000000
H 5.00000000000 -1.73205080757 0.00000000000

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mol/h3_triangle.xyz Normal file
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H 0.0000000000 0.0000000000 0.0000000000
H 1.0000000000 1.7320508076 0.0000000000
H 2.0000000000 0.0000000000 0.0000000000

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mol/h6_triangle.xyz Normal file
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H 0.00000000000 0.00000000000 0.00000000000
H 1.00000000000 1.73205080757 0.00000000000
H 2.00000000000 0.00000000000 0.00000000000
H 3.00000000000 1.73205080757 0.00000000000
H 4.00000000000 0.00000000000 0.00000000000
H 2.00000000000 3.46410161514 0.00000000000

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src/QuAcK/RQuAcK.f90
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@ -122,7 +122,6 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
call wall_time(end_HF)
t_HF = end_HF - start_HF
write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RHF = ',t_HF,' seconds'
write(*,*)