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mirror of https://github.com/pfloos/quack synced 2025-03-31 22:11:48 +02:00
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update xyz file

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This commit is contained in:
Antoine Marie 2025-02-10 20:10:23 +01:00
parent ad1888b021
commit a64848adbe
11 changed files with 70 additions and 2 deletions
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7
mol/CC3_AVTZ/CH2CO.xyz Normal file
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C 0.00000000 0.00000000 -1.29547953
C 0.00000000 0.00000000 0.01851350
O 0.00000000 0.00000000 1.18357846
H 0.00000000 0.93893013 -1.81881376
H 0.00000000 -0.93893013 -1.81881376

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mol/CC3_AVTZ/CH2NN.xyz Normal file
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C 0.00000000 0.00000000 -1.22149978
N 0.00000000 0.00000000 0.07650786
N 0.00000000 0.00000000 1.21670126
H 0.00000000 0.95185857 -1.71597520
H 0.00000000 -0.95185857 -1.71597520

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mol/CC3_AVTZ/CH2S.xyz Normal file
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C 0.00000000 0.00000000 -1.10427274
S 0.00000000 0.00000000 0.51463116
H 0.00000000 0.91895736 -1.67756323
H 0.00000000 -0.91895736 -1.677563234

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mol/CC3_AVTZ/CH3CN.xyz Normal file
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C 0.00000 0.00000 0.00000
C 1.45672 0.00000 0.00000
H 1.82801 1.02228 0.00000
H 1.82801 -0.51114 0.88532
H 1.82801 -0.51114 -0.88532
N -1.15829 0.00000 0.00000

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mol/CC3_AVTZ/CH3NC.xyz Normal file
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C -1.17284 0.00000 0.00000
N 0.00000 0.00000 0.00000
C 1.42106 0.00000 0.00000
H 1.78341 1.02508 0.00000
H 1.78341 -0.51254 0.88775
H 1.78341 -0.51254 -0.88775

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mol/CC3_AVTZ/CH3NO.xyz Normal file
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C -0.94419297 0.00000000 -0.56740524
N -0.00286683 0.00000000 0.57183096
O 1.15791903 0.00000000 0.22993880
H -0.40928669 0.00000000 -1.51564611
H -1.57415127 0.88267715 -0.45733920
H -1.57415127 -0.88267715 -0.45733920

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mol/CC3_AVTZ/HNCO.xyz Normal file
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C 0.00000 0.00000 0.00000
N 1.21534 0.00000 0.00000
H 1.76899 0.83655 0.00000
O -1.16901 0.00000 0.00000

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mol/CC3_AVTZ/HOF.xyz Normal file
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H 0.00000 0.00000 0.00000
O 0.96765 0.00000 0.00000
F 1.16140 1.42521 0.00000

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mol/CC3_AVTZ/NH2F.xyz Normal file
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F 0.00000 0.00000 0.00000
N 1.42944 0.00000 0.00000
H 1.62525 0.99892 0.00000
H 1.62525 -0.30787 0.95029

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mol/CC3_AVTZ/NNO.xyz Normal file
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N 0.00000 0.00000 0.00000
N 1.13153 0.00000 0.00000
O -1.18937 0.00000 0.00000

4
src/LR/ppLR_transition_vectors.f90
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@ -27,8 +27,8 @@ subroutine ppLR_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dipole_
integer :: a,b,c,d,ab,cd integer :: a,b,c,d,ab,cd
integer :: i,j,k,l,ij,kl integer :: i,j,k,l,ij,kl
integer :: maxOO = 10 integer :: maxOO = 1000
integer :: maxVV = 10 integer :: maxVV = 0
double precision :: S2 double precision :: S2
double precision,parameter :: thres_vec = 0.1d0 double precision,parameter :: thres_vec = 0.1d0
double precision,allocatable :: os1(:) double precision,allocatable :: os1(:)