From a64848adbe91230d68e3f300fe09170209ea8bb8 Mon Sep 17 00:00:00 2001 From: Antoine MARIE Date: Mon, 10 Feb 2025 20:10:23 +0100 Subject: [PATCH] update xyz file --- mol/CC3_AVTZ/CH2CO.xyz | 7 +++++++ mol/CC3_AVTZ/CH2NN.xyz | 7 +++++++ mol/CC3_AVTZ/CH2S.xyz | 6 ++++++ mol/CC3_AVTZ/CH3CN.xyz | 8 ++++++++ mol/CC3_AVTZ/CH3NC.xyz | 8 ++++++++ mol/CC3_AVTZ/CH3NO.xyz | 8 ++++++++ mol/CC3_AVTZ/HNCO.xyz | 7 +++++++ mol/CC3_AVTZ/HOF.xyz | 6 ++++++ mol/CC3_AVTZ/NH2F.xyz | 6 ++++++ mol/CC3_AVTZ/NNO.xyz | 5 +++++ src/LR/ppLR_transition_vectors.f90 | 4 ++-- 11 files changed, 70 insertions(+), 2 deletions(-) create mode 100644 mol/CC3_AVTZ/CH2CO.xyz create mode 100644 mol/CC3_AVTZ/CH2NN.xyz create mode 100644 mol/CC3_AVTZ/CH2S.xyz create mode 100644 mol/CC3_AVTZ/CH3CN.xyz create mode 100644 mol/CC3_AVTZ/CH3NC.xyz create mode 100644 mol/CC3_AVTZ/CH3NO.xyz create mode 100644 mol/CC3_AVTZ/HNCO.xyz create mode 100644 mol/CC3_AVTZ/HOF.xyz create mode 100644 mol/CC3_AVTZ/NH2F.xyz create mode 100644 mol/CC3_AVTZ/NNO.xyz diff --git a/mol/CC3_AVTZ/CH2CO.xyz b/mol/CC3_AVTZ/CH2CO.xyz new file mode 100644 index 0000000..74c1bd8 --- /dev/null +++ b/mol/CC3_AVTZ/CH2CO.xyz @@ -0,0 +1,7 @@ +5 + +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 diff --git a/mol/CC3_AVTZ/CH2NN.xyz b/mol/CC3_AVTZ/CH2NN.xyz new file mode 100644 index 0000000..57062b7 --- /dev/null +++ b/mol/CC3_AVTZ/CH2NN.xyz @@ -0,0 +1,7 @@ +5 + +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 diff --git a/mol/CC3_AVTZ/CH2S.xyz b/mol/CC3_AVTZ/CH2S.xyz new file mode 100644 index 0000000..731b777 --- /dev/null +++ b/mol/CC3_AVTZ/CH2S.xyz @@ -0,0 +1,6 @@ +4 + +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 diff --git a/mol/CC3_AVTZ/CH3CN.xyz b/mol/CC3_AVTZ/CH3CN.xyz new file mode 100644 index 0000000..2d40843 --- /dev/null +++ b/mol/CC3_AVTZ/CH3CN.xyz @@ -0,0 +1,8 @@ +7 + +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 diff --git a/mol/CC3_AVTZ/CH3NC.xyz b/mol/CC3_AVTZ/CH3NC.xyz new file mode 100644 index 0000000..e16525d --- /dev/null +++ b/mol/CC3_AVTZ/CH3NC.xyz @@ -0,0 +1,8 @@ +6 + +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 diff --git a/mol/CC3_AVTZ/CH3NO.xyz b/mol/CC3_AVTZ/CH3NO.xyz new file mode 100644 index 0000000..71112d2 --- /dev/null +++ b/mol/CC3_AVTZ/CH3NO.xyz @@ -0,0 +1,8 @@ +6 + +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 diff --git a/mol/CC3_AVTZ/HNCO.xyz b/mol/CC3_AVTZ/HNCO.xyz new file mode 100644 index 0000000..9bf9a3d --- /dev/null +++ b/mol/CC3_AVTZ/HNCO.xyz @@ -0,0 +1,7 @@ +4 + +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 + diff --git a/mol/CC3_AVTZ/HOF.xyz b/mol/CC3_AVTZ/HOF.xyz new file mode 100644 index 0000000..998e478 --- /dev/null +++ b/mol/CC3_AVTZ/HOF.xyz @@ -0,0 +1,6 @@ +3 + +H 0.00000 0.00000 0.00000 +O 0.96765 0.00000 0.00000 +F 1.16140 1.42521 0.00000 + diff --git a/mol/CC3_AVTZ/NH2F.xyz b/mol/CC3_AVTZ/NH2F.xyz new file mode 100644 index 0000000..409051c --- /dev/null +++ b/mol/CC3_AVTZ/NH2F.xyz @@ -0,0 +1,6 @@ +4 + +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 diff --git a/mol/CC3_AVTZ/NNO.xyz b/mol/CC3_AVTZ/NNO.xyz new file mode 100644 index 0000000..7df6902 --- /dev/null +++ b/mol/CC3_AVTZ/NNO.xyz @@ -0,0 +1,5 @@ +3 + +N 0.00000 0.00000 0.00000 +N 1.13153 0.00000 0.00000 +O -1.18937 0.00000 0.00000 diff --git a/src/LR/ppLR_transition_vectors.f90 b/src/LR/ppLR_transition_vectors.f90 index d4155fd..a384944 100644 --- a/src/LR/ppLR_transition_vectors.f90 +++ b/src/LR/ppLR_transition_vectors.f90 @@ -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 :: i,j,k,l,ij,kl - integer :: maxOO = 10 - integer :: maxVV = 10 + integer :: maxOO = 1000 + integer :: maxVV = 0 double precision :: S2 double precision,parameter :: thres_vec = 0.1d0 double precision,allocatable :: os1(:)