diff --git a/mol/B2.xyz b/mol/B2.xyz new file mode 100644 index 0000000..bf05631 --- /dev/null +++ b/mol/B2.xyz @@ -0,0 +1,4 @@ +2 + +B 0.0 0.0 0.0 +B 0.0 0.0 1.5900 diff --git a/mol/BN.xyz b/mol/BN.xyz new file mode 100644 index 0000000..77a7d82 --- /dev/null +++ b/mol/BN.xyz @@ -0,0 +1,4 @@ +2 + +B 0.0000 0.0000 0.0000 +N 0.0000 0.0000 1.281 diff --git a/mol/BeH2/BeH2.0.00.xyz b/mol/BeH2/BeH2.0.00.xyz new file mode 100644 index 0000000..276bf9f --- /dev/null +++ b/mol/BeH2/BeH2.0.00.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 0.0 2.54 0.0 +H 0.0 -2.54 0.0 diff --git a/mol/BeH2/BeH2.0.25.xyz b/mol/BeH2/BeH2.0.25.xyz new file mode 100644 index 0000000..d137e31 --- /dev/null +++ b/mol/BeH2/BeH2.0.25.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 0.25 2.425 0.0 +H 0.25 -2.425 0.0 diff --git a/mol/BeH2/BeH2.0.50.xyz b/mol/BeH2/BeH2.0.50.xyz new file mode 100644 index 0000000..1f30060 --- /dev/null +++ b/mol/BeH2/BeH2.0.50.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 0.5 2.31 0.0 +H 0.5 -2.31 0.0 diff --git a/mol/BeH2/BeH2.0.75.xyz b/mol/BeH2/BeH2.0.75.xyz new file mode 100644 index 0000000..eac4dfe --- /dev/null +++ b/mol/BeH2/BeH2.0.75.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 0.75 2.195 0.0 +H 0.75 -2.195 0.0 diff --git a/mol/BeH2/BeH2.1.00.xyz b/mol/BeH2/BeH2.1.00.xyz new file mode 100644 index 0000000..fa7515f --- /dev/null +++ b/mol/BeH2/BeH2.1.00.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 1.00 2.08 0.0 +H 1.00 -2.08 0.0 diff --git a/mol/BeH2/BeH2.1.25.xyz b/mol/BeH2/BeH2.1.25.xyz new file mode 100644 index 0000000..4d6ba32 --- /dev/null +++ b/mol/BeH2/BeH2.1.25.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 1.25 1.965 0.0 +H 1.25 -1.965 0.0 diff --git a/mol/BeH2/BeH2.1.50.xyz b/mol/BeH2/BeH2.1.50.xyz new file mode 100644 index 0000000..7999050 --- /dev/null +++ b/mol/BeH2/BeH2.1.50.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 1.5 1.85 0.0 +H 1.5 -1.85 0.0 diff --git a/mol/BeH2/BeH2.1.75.xyz b/mol/BeH2/BeH2.1.75.xyz new file mode 100644 index 0000000..76bf87f --- /dev/null +++ b/mol/BeH2/BeH2.1.75.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 1.75 1.735 0.0 +H 1.75 -1.735 0.0 diff --git a/mol/BeH2/BeH2.2.00.xyz b/mol/BeH2/BeH2.2.00.xyz new file mode 100644 index 0000000..9dbf96e --- /dev/null +++ b/mol/BeH2/BeH2.2.00.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 2.0 1.62 0.0 +H 2.0 -1.62 0.0 diff --git a/mol/BeH2/BeH2.2.25.xyz b/mol/BeH2/BeH2.2.25.xyz new file mode 100644 index 0000000..24cc819 --- /dev/null +++ b/mol/BeH2/BeH2.2.25.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 2.25 1.505 0.0 +H 2.25 -1.505 0.0 diff --git a/mol/BeH2/BeH2.2.50.xyz b/mol/BeH2/BeH2.2.50.xyz new file mode 100644 index 0000000..b51b5df --- /dev/null +++ b/mol/BeH2/BeH2.2.50.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 2.5 1.39 0.0 +H 2.5 -1.39 0.0 diff --git a/mol/BeH2/BeH2.2.75.xyz b/mol/BeH2/BeH2.2.75.xyz new file mode 100644 index 0000000..ad92eaa --- /dev/null +++ b/mol/BeH2/BeH2.2.75.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 2.75 1.275 0.0 +H 2.75 -1.275 0.0 diff --git a/mol/BeH2/BeH2.3.00.xyz b/mol/BeH2/BeH2.3.00.xyz new file mode 100644 index 0000000..e77c041 --- /dev/null +++ b/mol/BeH2/BeH2.3.00.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 3.0 1.16 0.0 +H 3.0 -1.16 0.0 diff --git a/mol/BeH2/BeH2.3.25.xyz b/mol/BeH2/BeH2.3.25.xyz new file mode 100644 index 0000000..aaa6c7a --- /dev/null +++ b/mol/BeH2/BeH2.3.25.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 3.25 1.045 0.0 +H 3.25 -1.045 0.0 diff --git a/mol/BeH2/BeH2.3.50.xyz b/mol/BeH2/BeH2.3.50.xyz new file mode 100644 index 0000000..d6994af --- /dev/null +++ b/mol/BeH2/BeH2.3.50.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 3.5 0.93 0.0 +H 3.5 -0.93 0.0 diff --git a/mol/BeH2/BeH2.3.75.xyz b/mol/BeH2/BeH2.3.75.xyz new file mode 100644 index 0000000..8a06ac8 --- /dev/null +++ b/mol/BeH2/BeH2.3.75.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 3.75 0.815 0.0 +H 3.75 -0.815 0.0 diff --git a/mol/BeH2/BeH2.4.00.xyz b/mol/BeH2/BeH2.4.00.xyz new file mode 100644 index 0000000..5dc2419 --- /dev/null +++ b/mol/BeH2/BeH2.4.00.xyz @@ -0,0 +1,5 @@ +3 + +Be 0.0 0.0 0.0 +H 4.0 0.7 0.0 +H 4.0 -0.7 0.0 diff --git a/mol/C2.xyz b/mol/C2.xyz new file mode 100644 index 0000000..f3919c5 --- /dev/null +++ b/mol/C2.xyz @@ -0,0 +1,4 @@ +2 + +C 0.0 0.0 0.0 +C 0.0 0.0 1.2425 diff --git a/mol/Cr2.xyz b/mol/Cr2.xyz new file mode 100644 index 0000000..b3b7ef9 --- /dev/null +++ b/mol/Cr2.xyz @@ -0,0 +1,4 @@ +2 + +Cr 0.0 0.0 0.0 +Cr 0.0 0.0 1.68 diff --git a/mol/GW20/Ar.xyz b/mol/GW20/Ar.xyz new file mode 100644 index 0000000..cc7c90f --- /dev/null +++ b/mol/GW20/Ar.xyz @@ -0,0 +1,3 @@ +1 +Argon; atom; s +Ar 0.0 0.0 0.0 diff --git a/mol/GW20/BF.xyz b/mol/GW20/BF.xyz new file mode 100644 index 0000000..6c5f116 --- /dev/null +++ b/mol/GW20/BF.xyz @@ -0,0 +1,4 @@ +2 +Fluoroborane; experimental structure from HCP92; s +B 0.0000 0.0000 0.0000 +F 0.0000 0.0000 1.2626 diff --git a/mol/GW20/BH3.xyz b/mol/GW20/BH3.xyz new file mode 100644 index 0000000..5a56085 --- /dev/null +++ b/mol/GW20/BH3.xyz @@ -0,0 +1,6 @@ +4 +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 diff --git a/mol/GW20/BN.xyz b/mol/GW20/BN.xyz new file mode 100644 index 0000000..47257d3 --- /dev/null +++ b/mol/GW20/BN.xyz @@ -0,0 +1,4 @@ +2 +Boron nitride; experimental structure from HCP92; s +B 0.0000 0.0000 0.0000 +N 0.0000 0.0000 1.281 diff --git a/mol/GW20/BeO.xyz b/mol/GW20/BeO.xyz new file mode 100644 index 0000000..b443ac2 --- /dev/null +++ b/mol/GW20/BeO.xyz @@ -0,0 +1,4 @@ +2 +Beryllium monoxide; experimental structure from HCP92; s +Be 0.0000 0.0000 0.0000 +O 0.0000 0.0000 1.3308 diff --git a/mol/GW20/CH4.xyz b/mol/GW20/CH4.xyz new file mode 100644 index 0000000..2f8dc8c --- /dev/null +++ b/mol/GW20/CH4.xyz @@ -0,0 +1,7 @@ +5 +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 diff --git a/mol/GW20/CO.xyz b/mol/GW20/CO.xyz new file mode 100644 index 0000000..0485aa3 --- /dev/null +++ b/mol/GW20/CO.xyz @@ -0,0 +1,4 @@ +2 +Carbon monoxide; experimental structure from HCP92; s +C 0.0000 0.0000 0.0000 +O 0.0000 0.0000 1.283 diff --git a/mol/GW20/Cu2.xyz b/mol/GW20/Cu2.xyz new file mode 100644 index 0000000..4a12699 --- /dev/null +++ b/mol/GW20/Cu2.xyz @@ -0,0 +1,4 @@ +2 +Copper dimer; experimental structure form HCP92; s +Cu 0.0 0.0 0.0 +Cu 0.0 0.0 2.2197 diff --git a/mol/GW20/F2.xyz b/mol/GW20/F2.xyz new file mode 100644 index 0000000..3316685 --- /dev/null +++ b/mol/GW20/F2.xyz @@ -0,0 +1,4 @@ +2 +Fluorine; experimental structure from HCP92; s +F 0.0000 0.0000 0.0000 +F 0.0000 0.0000 1.4119 diff --git a/mol/GW20/H2.xyz b/mol/GW20/H2.xyz new file mode 100644 index 0000000..55105ed --- /dev/null +++ b/mol/GW20/H2.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen; experimental structure from HCP92; s +H 0.0000 0.0000 0.0000 +H 0.0000 0.0000 0.74144 diff --git a/mol/GW20/H2O.xyz b/mol/GW20/H2O.xyz new file mode 100644 index 0000000..4e1148e --- /dev/null +++ b/mol/GW20/H2O.xyz @@ -0,0 +1,5 @@ +3 +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 diff --git a/mol/GW20/HCl.xyz b/mol/GW20/HCl.xyz new file mode 100644 index 0000000..ef7c213 --- /dev/null +++ b/mol/GW20/HCl.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen chloride; experimental structure from HCP92; s +H 0.0000 0.0000 0.0000 +Cl 0.0000 0.0000 1.2746 diff --git a/mol/GW20/HF.xyz b/mol/GW20/HF.xyz new file mode 100644 index 0000000..2b500c4 --- /dev/null +++ b/mol/GW20/HF.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen fluoride; experimental structure from HCP92; s +H 0.0000 0.0000 0.0000 +F 0.0000 0.0000 0.9169 diff --git a/mol/GW20/He.xyz b/mol/GW20/He.xyz new file mode 100644 index 0000000..4feac49 --- /dev/null +++ b/mol/GW20/He.xyz @@ -0,0 +1,3 @@ +1 +Helium; atom; s +He 0.0 0.0 0.0 diff --git a/mol/GW20/Li2.xyz b/mol/GW20/Li2.xyz new file mode 100644 index 0000000..ac00597 --- /dev/null +++ b/mol/GW20/Li2.xyz @@ -0,0 +1,4 @@ +2 +Lithium dimer; experimental structure from HCP92; s +Li 0.0000 0.0000 0.0000 +Li 0.0000 0.0000 2.6729 diff --git a/mol/GW20/LiF.xyz b/mol/GW20/LiF.xyz new file mode 100644 index 0000000..10e6fe1 --- /dev/null +++ b/mol/GW20/LiF.xyz @@ -0,0 +1,4 @@ +2 +Lithium fluoride; experimental structure from HCP92; s +Li 0.0000 0.0000 0.0000 +F 0.0000 0.0000 1.5639 diff --git a/mol/GW20/LiH.xyz b/mol/GW20/LiH.xyz new file mode 100644 index 0000000..6c56774 --- /dev/null +++ b/mol/GW20/LiH.xyz @@ -0,0 +1,4 @@ +2 +Lithium hydride; experimental structure from HCP92; s +Li 0.0000 0.0000 0.0000 +H 0.0000 0.0000 1.5949 diff --git a/mol/GW20/N2.xyz b/mol/GW20/N2.xyz new file mode 100644 index 0000000..9498bee --- /dev/null +++ b/mol/GW20/N2.xyz @@ -0,0 +1,4 @@ +2 +Nitrogen; experimental structure from HCP92; s +N 0.0000 0.0000 0.0000 +N 0.0000 0.0000 1.0977 diff --git a/mol/GW20/NH3.xyz b/mol/GW20/NH3.xyz new file mode 100644 index 0000000..595067d --- /dev/null +++ b/mol/GW20/NH3.xyz @@ -0,0 +1,6 @@ +4 +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 diff --git a/mol/GW20/Ne.xyz b/mol/GW20/Ne.xyz new file mode 100644 index 0000000..f148885 --- /dev/null +++ b/mol/GW20/Ne.xyz @@ -0,0 +1,3 @@ +1 +Neon; atom; s +Ne 0.0 0.0 0.0 diff --git a/mol/GW20/O3.xyz b/mol/GW20/O3.xyz new file mode 100644 index 0000000..17a9481 --- /dev/null +++ b/mol/GW20/O3.xyz @@ -0,0 +1,5 @@ +3 +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 diff --git a/mol/GW20/SH2.xyz b/mol/GW20/SH2.xyz new file mode 100644 index 0000000..f4069dc --- /dev/null +++ b/mol/GW20/SH2.xyz @@ -0,0 +1,5 @@ +3 +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 diff --git a/mol/H4.xyz b/mol/H4.xyz new file mode 100644 index 0000000..0fc3a9a --- /dev/null +++ b/mol/H4.xyz @@ -0,0 +1,6 @@ +4 + +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 diff --git a/mol/Kr.xyz b/mol/Kr.xyz new file mode 100644 index 0000000..dfe7e7c --- /dev/null +++ b/mol/Kr.xyz @@ -0,0 +1,3 @@ +1 + +Kr 0.0 0.0 0.0 diff --git a/mol/LiF.xyz b/mol/LiF.xyz new file mode 100644 index 0000000..55154c1 --- /dev/null +++ b/mol/LiF.xyz @@ -0,0 +1,4 @@ +2 + +Li 0.0000 0.0000 0.0000 +F 0.0000 0.0000 1.5639 diff --git a/mol/O3.xyz b/mol/O3.xyz new file mode 100644 index 0000000..0fe2dde --- /dev/null +++ b/mol/O3.xyz @@ -0,0 +1,5 @@ +3 + +O 0.0000 0.0000 0.0000 +O 1.0869 0.0000 0.6600 +O -1.0869 0.0000 0.6600 diff --git a/mol/h10_pyramid.xyz b/mol/h10_pyramid.xyz new file mode 100644 index 0000000..ece27ec --- /dev/null +++ b/mol/h10_pyramid.xyz @@ -0,0 +1,12 @@ +10 + +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 diff --git a/mol/h10_triangle.xyz b/mol/h10_triangle.xyz new file mode 100644 index 0000000..056be4d --- /dev/null +++ b/mol/h10_triangle.xyz @@ -0,0 +1,12 @@ +10 + +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 diff --git a/mol/h3_triangle.xyz b/mol/h3_triangle.xyz new file mode 100644 index 0000000..dca0945 --- /dev/null +++ b/mol/h3_triangle.xyz @@ -0,0 +1,5 @@ +3 + +H 0.0000000000 0.0000000000 0.0000000000 +H 1.0000000000 1.7320508076 0.0000000000 +H 2.0000000000 0.0000000000 0.0000000000 diff --git a/mol/h6_triangle.xyz b/mol/h6_triangle.xyz new file mode 100644 index 0000000..5fea36c --- /dev/null +++ b/mol/h6_triangle.xyz @@ -0,0 +1,8 @@ +6 + +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 diff --git a/src/QuAcK/RQuAcK.f90 b/src/QuAcK/RQuAcK.f90 index 1975b07..ecdfc5d 100644 --- a/src/QuAcK/RQuAcK.f90 +++ b/src/QuAcK/RQuAcK.f90 @@ -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(*,*)