Merge branch 'master' of github.com:pfloos/QuAcK

pfloos · Feb 12, 2025 · acb50fe · acb50fe
2 parents bc56e7f + 7488f0c
commit acb50fe
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Showing 11 changed files with 70 additions and 2 deletions.
diff --git a/mol/CC3_AVTZ/CH2CO.xyz 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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(:)