Starting molresponse coordinator

ahurta92 · Jul 1, 2024 · 433e358 · 433e358
1 parent f92ada6
commit 433e358
Show file tree

Hide file tree

Showing 118 changed files with 48,689 additions and 1 deletion.
diff --git a/src/apps/molresponse/CMakeLists.txt b/src/apps/molresponse/CMakeLists.txt
@@ -2,7 +2,7 @@
 
 if(CMAKE_CXX_STANDARD GREATER_EQUAL 17)
     # C++ standard is 17 or higher
-    add_subdirectory(testing)
+    add_subdirectory(response_coordinator)
     # Add your code or configurations here
 else()
     # C++ standard is below 17

diff --git a/src/apps/molresponse/testing/CMakeLists.txt → ...ponse/response_coordinator/CMakeLists.txt b/src/apps/molresponse/testing/CMakeLists.txt → ...ponse/response_coordinator/CMakeLists.txt
diff --git a/...olresponse/testing/excited_state_calc.cpp → ...sponse_coordinator/excited_state_calc.cpp b/...olresponse/testing/excited_state_calc.cpp → ...sponse_coordinator/excited_state_calc.cpp
diff --git a/...ps/molresponse/testing/frequency_calc.cpp → ...e/response_coordinator/frequency_calc.cpp b/...ps/molresponse/testing/frequency_calc.cpp → ...e/response_coordinator/frequency_calc.cpp
diff --git a/...molresponse/testing/full_excited_test.cpp → ...esponse_coordinator/full_excited_test.cpp b/...molresponse/testing/full_excited_test.cpp → ...esponse_coordinator/full_excited_test.cpp
diff --git a/...lresponse/testing/full_frequency_test.cpp → ...ponse_coordinator/full_frequency_test.cpp b/...lresponse/testing/full_frequency_test.cpp → ...ponse_coordinator/full_frequency_test.cpp
diff --git a/.../molresponse/testing/full_ground_test.cpp → ...response_coordinator/full_ground_test.cpp b/.../molresponse/testing/full_ground_test.cpp → ...response_coordinator/full_ground_test.cpp
diff --git a/...esponse/testing/generate_excited_data.cpp → ...nse_coordinator/generate_excited_data.cpp b/...esponse/testing/generate_excited_data.cpp → ...nse_coordinator/generate_excited_data.cpp
diff --git a/...se/testing/generate_frequency_answers.cpp → ...oordinator/generate_frequency_answers.cpp b/...se/testing/generate_frequency_answers.cpp → ...oordinator/generate_frequency_answers.cpp
diff --git a/...ponse/testing/generate_frequency_data.cpp → ...e_coordinator/generate_frequency_data.cpp b/...ponse/testing/generate_frequency_data.cpp → ...e_coordinator/generate_frequency_data.cpp
diff --git a/.../testing/mad-excited-symmetry-adapted.cpp → ...rdinator/mad-excited-symmetry-adapted.cpp b/.../testing/mad-excited-symmetry-adapted.cpp → ...rdinator/mad-excited-symmetry-adapted.cpp
diff --git a/src/apps/molresponse/testing/mad-excited.cpp → ...onse/response_coordinator/mad-excited.cpp b/src/apps/molresponse/testing/mad-excited.cpp → ...onse/response_coordinator/mad-excited.cpp
diff --git a/src/apps/molresponse/testing/mad-freq.cpp → ...esponse/response_coordinator/mad-freq.cpp b/src/apps/molresponse/testing/mad-freq.cpp → ...esponse/response_coordinator/mad-freq.cpp
diff --git a/...olresponse/testing/mad-freq_vtk_plots.cpp → ...sponse_coordinator/mad-freq_vtk_plots.cpp b/...olresponse/testing/mad-freq_vtk_plots.cpp → ...sponse_coordinator/mad-freq_vtk_plots.cpp
diff --git a/...pps/molresponse/testing/mad-quadratic.cpp → ...se/response_coordinator/mad-quadratic.cpp b/...pps/molresponse/testing/mad-quadratic.cpp → ...se/response_coordinator/mad-quadratic.cpp
diff --git a/...molresponse/testing/madness_catch_main.cc → ...esponse_coordinator/madness_catch_main.cc b/...molresponse/testing/madness_catch_main.cc → ...esponse_coordinator/madness_catch_main.cc
diff --git a/...sponse/testing/madness_catch_main_init.cc → ...se_coordinator/madness_catch_main_init.cc b/...sponse/testing/madness_catch_main_init.cc → ...se_coordinator/madness_catch_main_init.cc
diff --git a/...apps/molresponse/testing/pod_response.cpp → ...nse/response_coordinator/pod_response.cpp b/...apps/molresponse/testing/pod_response.cpp → ...nse/response_coordinator/pod_response.cpp
diff --git a/...esponse/testing/qcschema_json_testing.cpp → ...nse_coordinator/qcschema_json_testing.cpp b/...esponse/testing/qcschema_json_testing.cpp → ...nse_coordinator/qcschema_json_testing.cpp
diff --git a/...olresponse/testing/response_data_base.cpp → ...sponse_coordinator/response_data_base.cpp b/...olresponse/testing/response_data_base.cpp → ...sponse_coordinator/response_data_base.cpp
diff --git a/...olresponse/testing/response_data_base.hpp → ...sponse_coordinator/response_data_base.hpp b/...olresponse/testing/response_data_base.hpp → ...sponse_coordinator/response_data_base.hpp
diff --git a/src/apps/molresponse/testing/runners.hpp → ...response/response_coordinator/runners.hpp b/src/apps/molresponse/testing/runners.hpp → ...response/response_coordinator/runners.hpp
diff --git a/.../molresponse/testing/test_development.cpp → ...response_coordinator/test_development.cpp b/.../molresponse/testing/test_development.cpp → ...response_coordinator/test_development.cpp
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/Ar.mol b/src/apps/molresponse/response_coordinator/test_molecules/Ar.mol
@@ -0,0 +1,5 @@
+geometry
+eprec 1e-6
+units angstrom
+Ar                    0.000000000000     0.000000000000     0.000000000000
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/BF.mol b/src/apps/molresponse/response_coordinator/test_molecules/BF.mol
@@ -0,0 +1,6 @@
+geometry
+eprec 1e-6
+units angstrom
+B                     0.000000000000     0.000000000000     0.000000000000
+F                     0.000000000000     0.000000000000     1.266900000877
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/BH2Cl.mol b/src/apps/molresponse/response_coordinator/test_molecules/BH2Cl.mol
@@ -0,0 +1,8 @@
+geometry
+eprec 1e-6
+units angstrom
+B                     0.000000000000     0.000000000000     0.000000000000
+Cl                    0.000000000000     0.000000000000     1.735300002378
+H                     0.000000000000     1.053200002470    -0.557399998767
+H                     0.000000000000    -1.053200002470    -0.557399998767
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/BH2F.mol b/src/apps/molresponse/response_coordinator/test_molecules/BH2F.mol
@@ -0,0 +1,8 @@
+geometry
+eprec 1e-6
+units angstrom
+B                     0.000000000000     0.000000000000     0.000000000000
+F                     0.000000000000     0.000000000000     1.315699998272
+H                     0.000000000000     1.059899999803    -0.556900000388
+H                     0.000000000000    -1.059899999803    -0.556900000388
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/BH3.mol b/src/apps/molresponse/response_coordinator/test_molecules/BH3.mol
@@ -0,0 +1,8 @@
+geometry
+eprec 1e-6
+units angstrom
+B                     0.000000000000     0.000000000000     0.000000000000
+H                     0.000000000000     1.190000000373     0.000000000000
+H                     1.030599997409    -0.594999997541     0.000000000000
+H                    -1.030599997409    -0.594999997541     0.000000000000
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/BHF2.mol b/src/apps/molresponse/response_coordinator/test_molecules/BHF2.mol
@@ -0,0 +1,8 @@
+geometry
+eprec 1e-6
+units angstrom
+B                     0.000000000000     0.000000000000     0.454700000399
+H                     0.000000000000     0.000000000000     1.643699998722
+F                     0.000000000000     1.125499997776    -0.217599997407
+F                     0.000000000000    -1.125499997776    -0.217599997407
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/Be.mol b/src/apps/molresponse/response_coordinator/test_molecules/Be.mol
@@ -0,0 +1,5 @@
+geometry
+eprec 1e-6
+units angstrom
+Be                    0.000000000000     0.000000000000     0.000000000000
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/BeH2.mol b/src/apps/molresponse/response_coordinator/test_molecules/BeH2.mol
@@ -0,0 +1,7 @@
+geometry
+eprec 1e-6
+units angstrom
+Be                    0.000000000000     0.000000000000     0.000000000000
+H                     0.000000000000     0.000000000000     1.326399998514
+H                     0.000000000000     0.000000000000    -1.326399998514
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/C2H2.mol b/src/apps/molresponse/response_coordinator/test_molecules/C2H2.mol
@@ -0,0 +1,8 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.601300000403
+C                     0.000000000000     0.000000000000    -0.601300000403
+H                     0.000000000000     0.000000000000     1.664399998300
+H                     0.000000000000     0.000000000000    -1.664399998300
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/C2H4.mol b/src/apps/molresponse/response_coordinator/test_molecules/C2H4.mol
@@ -0,0 +1,10 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.669499999474
+C                     0.000000000000     0.000000000000    -0.669499999474
+H                     0.000000000000     0.928900001091     1.232100000436
+H                     0.000000000000    -0.928900001091     1.232100000436
+H                     0.000000000000     0.928900001091    -1.232100000436
+H                     0.000000000000    -0.928900001091    -1.232100000436
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/C6H6.mol b/src/apps/molresponse/response_coordinator/test_molecules/C6H6.mol
@@ -0,0 +1,17 @@
+geometry
+eprec 1e-6
+units angstrom
+eprec 1e-6
+  C    0.000000000000   1.395248000000   0.000000000000
+  C    1.208320000000   0.697624000000   0.000000000000
+  C    1.208320000000  -0.697624000000   0.000000000000
+  C    0.000000000000  -1.395248000000   0.000000000000
+  C   -1.208320000000  -0.697624000000   0.000000000000
+  C   -1.208320000000   0.697624000000   0.000000000000
+  H    0.000000000000   2.482360000000   0.000000000000
+  H    2.149787000000   1.241180000000   0.000000000000
+  H    2.149787000000  -1.241180000000   0.000000000000
+  H    0.000000000000  -2.482360000000   0.000000000000
+  H   -2.149787000000  -1.241180000000   0.000000000000
+  H   -2.149787000000   1.241180000000   0.000000000000
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CH2BH.mol b/src/apps/molresponse/response_coordinator/test_molecules/CH2BH.mol
@@ -0,0 +1,9 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.594000000782
+B                     0.000000000000     0.000000000000    -0.788599998658
+H                     0.000000000000     0.917299997416     1.168699998506
+H                     0.000000000000    -0.917299997416     1.168699998506
+H                     0.000000000000     0.000000000000    -1.958600000359
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CH2NH.mol b/src/apps/molresponse/response_coordinator/test_molecules/CH2NH.mol
@@ -0,0 +1,9 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.058800002023     0.000000000000     0.587500000685
+N                     0.058800002023     0.000000000000    -0.685500000528
+H                    -0.862099998541     0.000000000000     1.194600000279
+H                     0.997700002450     0.000000000000     1.123099999205
+H                    -0.899500000080     0.000000000000    -1.043800000131
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CH3BH2.mol b/src/apps/molresponse/response_coordinator/test_molecules/CH3BH2.mol
@@ -0,0 +1,11 @@
+geometry
+eprec 1e-6
+units angstrom
+C                    -0.019057274763    -0.684519578035     0.000000000000
+B                    -0.020797294100     0.872952396528     0.000000000000
+H                     1.051261483470    -0.939566070491     0.000001084813
+H                    -0.436289618317    -1.143100775768     0.892742253638
+H                    -0.436287898491    -1.143100966272    -0.892743137364
+H                     0.015183803417     1.483517623127    -1.022890647464
+H                     0.015186798560     1.483517374414     1.022890599838
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CH3Cl.mol b/src/apps/molresponse/response_coordinator/test_molecules/CH3Cl.mol
@@ -0,0 +1,9 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.000000000000
+Cl                    0.000000000000     0.000000000000     1.781000000296
+H                     1.042399998319     0.000000000000    -0.390099999184
+H                    -0.521200001805     0.902699998174    -0.390099999184
+H                    -0.521200001805    -0.902699998174    -0.390099999184
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CH3F.mol b/src/apps/molresponse/response_coordinator/test_molecules/CH3F.mol
@@ -0,0 +1,9 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000    -0.624399998552
+F                     0.000000000000     0.000000000000     0.740200001025
+H                     0.000000000000     1.024500002365    -0.971800000677
+H                     0.887299999408    -0.512299997845    -0.971800000677
+H                    -0.887299999408    -0.512299997845    -0.971800000677
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CH3NH2.mol b/src/apps/molresponse/response_coordinator/test_molecules/CH3NH2.mol
@@ -0,0 +1,11 @@
+geometry
+eprec 1e-6
+units angstrom
+N                     0.750502054713    -0.126325744659     0.000000000000
+H                     1.137186659511     0.346820722416    -0.805899928822
+H                     1.137186659511     0.346820722416     0.805899928822
+C                    -0.705156293311     0.018043979781     0.000000000000
+H                    -1.112604594748    -0.483090066704     0.875100247450
+H                    -1.112604594748    -0.483090066704    -0.875100247450
+H                    -1.071740752650     1.048555027793     0.000000000000
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CH3OH.mol b/src/apps/molresponse/response_coordinator/test_molecules/CH3OH.mol
@@ -0,0 +1,10 @@
+geometry
+eprec 1e-6
+units angstrom
+C                    -0.050299997825     0.668499997424     0.000000000000
+O                    -0.050299997825    -0.758500002032     0.000000000000
+H                    -1.080699997999     1.041699997413     0.000000000000
+H                     0.465000000880     1.041699997413     0.892399997694
+H                     0.465000000880     1.041699997413    -0.892399997694
+H                     0.854399999158    -1.067699997803     0.000000000000
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CH3SH.mol b/src/apps/molresponse/response_coordinator/test_molecules/CH3SH.mol
@@ -0,0 +1,10 @@
+geometry
+eprec 1e-6
+units angstrom
+C                    -0.850000001778    -0.034400000680    -0.200000002597
+S                     0.899999998459    -0.512500000372    -0.121899997516
+H                     1.421900001170     0.578099998345     0.424999998243
+H                    -0.940599998092     0.868800001165    -0.821899998670
+H                    -1.421900001170    -0.868800001165    -0.646899999704
+H                    -1.203099999186     0.165600001918     0.821899998670
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CH4.mol b/src/apps/molresponse/response_coordinator/test_molecules/CH4.mol
@@ -0,0 +1,9 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.000000000000
+H                     0.627600001938     0.627600001938     0.627600001938
+H                     0.627600001938    -0.627600001938    -0.627600001938
+H                    -0.627600001938     0.627600001938    -0.627600001938
+H                    -0.627600001938    -0.627600001938     0.627600001938
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CO.mol b/src/apps/molresponse/response_coordinator/test_molecules/CO.mol
@@ -0,0 +1,6 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.000000000000
+O                     0.000000000000     0.000000000000     1.128199997491
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CO2.mol b/src/apps/molresponse/response_coordinator/test_molecules/CO2.mol
@@ -0,0 +1,7 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.000000000000
+O                     0.000000000000     0.000000000000     1.162099999791
+O                     0.000000000000     0.000000000000    -1.162099999791
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CS.mol b/src/apps/molresponse/response_coordinator/test_molecules/CS.mol
@@ -0,0 +1,6 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.000000000000
+S                     0.000000000000     0.000000000000     1.534900000018
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/CSO.mol b/src/apps/molresponse/response_coordinator/test_molecules/CSO.mol
@@ -0,0 +1,7 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.000000000000
+O                     0.000000000000     0.000000000000     1.160000002365
+S                     0.000000000000     0.000000000000    -1.560000002268
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/Cl2.mol b/src/apps/molresponse/response_coordinator/test_molecules/Cl2.mol
@@ -0,0 +1,6 @@
+geometry
+eprec 1e-6
+units angstrom
+Cl                    0.000000000000     0.000000000000     0.000000000000
+Cl                    0.000000000000     0.000000000000     1.987899997461
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/ClCN.mol b/src/apps/molresponse/response_coordinator/test_molecules/ClCN.mol
@@ -0,0 +1,7 @@
+geometry
+eprec 1e-6
+units angstrom
+Cl                    0.000000000000     0.000000000000     1.629000000862
+C                     0.000000000000     0.000000000000     0.000000000000
+N                     0.000000000000     0.000000000000    -1.160599999362
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/ClF.mol b/src/apps/molresponse/response_coordinator/test_molecules/ClF.mol
@@ -0,0 +1,6 @@
+geometry
+eprec 1e-6
+units angstrom
+F                     0.000000000000     0.000000000000     0.000000000000
+Cl                    0.000000000000     0.000000000000     1.628299999956
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/F2.mol b/src/apps/molresponse/response_coordinator/test_molecules/F2.mol
@@ -0,0 +1,6 @@
+geometry
+eprec 1e-6
+units angstrom
+F                     0.000000000000     0.000000000000     0.000000000000
+F                     0.000000000000     0.000000000000     1.411900001834
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/FCN.mol b/src/apps/molresponse/response_coordinator/test_molecules/FCN.mol
@@ -0,0 +1,7 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.000000000000
+F                     0.000000000000     0.000000000000    -1.261999999827
+N                     0.000000000000     0.000000000000     1.159000000315
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/FNO.mol b/src/apps/molresponse/response_coordinator/test_molecules/FNO.mol
@@ -0,0 +1,7 @@
+geometry
+eprec 1e-6
+units angstrom
+F                    -0.954500001720    -0.609300000931     0.000000000000
+N                     0.000000000000     0.563300001868     0.000000000000
+O                     1.073799998139     0.192599999067     0.000000000000
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/H2.mol b/src/apps/molresponse/response_coordinator/test_molecules/H2.mol
@@ -0,0 +1,6 @@
+geometry
+eprec 1e-6
+units angstrom
+H                     0.000000000000     0.000000000000     0.000000000000
+H                     0.000000000000     0.000000000000     0.741400000310
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/H2O.mol b/src/apps/molresponse/response_coordinator/test_molecules/H2O.mol
@@ -0,0 +1,7 @@
+geometry
+eprec 1e-6
+units angstrom
+O                     0.000000000000     0.000000000000     0.117299997610
+H                     0.000000000000     0.757199998838    -0.469200001024
+H                     0.000000000000    -0.757199998838    -0.469200001024
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HBO.mol b/src/apps/molresponse/response_coordinator/test_molecules/HBO.mol
@@ -0,0 +1,7 @@
+geometry
+eprec 1e-6
+units angstrom
+B                     0.000000000000     0.000000000000     1.165999998791
+H                     0.000000000000     0.000000000000     0.000000000000
+O                     0.000000000000     0.000000000000     2.365999998501
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HBS.mol b/src/apps/molresponse/response_coordinator/test_molecules/HBS.mol
@@ -0,0 +1,7 @@
+geometry
+eprec 1e-6
+units angstrom
+B                     0.000000000000     0.000000000000     0.000000000000
+H                     0.000000000000     0.000000000000     1.169200002177
+S                     0.000000000000     0.000000000000    -1.599500001233
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HCCCl.mol b/src/apps/molresponse/response_coordinator/test_molecules/HCCCl.mol
@@ -0,0 +1,8 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000    -1.814900002596
+C                     0.000000000000     0.000000000000    -0.611600000884
+Cl                    0.000000000000     0.000000000000     1.025199997979
+H                     0.000000000000     0.000000000000    -2.869900001349
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HCCF.mol b/src/apps/molresponse/response_coordinator/test_molecules/HCCF.mol
@@ -0,0 +1,8 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000    -0.094199999461
+C                     0.000000000000     0.000000000000    -1.292200000362
+F                     0.000000000000     0.000000000000     1.184799998178
+H                     0.000000000000     0.000000000000    -2.345200000305
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HCHO.mol b/src/apps/molresponse/response_coordinator/test_molecules/HCHO.mol
@@ -0,0 +1,8 @@
+geometry
+eprec 1e-6
+units angstrom
+O                     0.000000000000     0.000000000000     1.204999999377
+C                     0.000000000000     0.000000000000     0.000000000000
+H                     0.000000000000     0.942899998045    -0.587599999302
+H                     0.000000000000    -0.942899998045    -0.587599999302
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HCHS.mol b/src/apps/molresponse/response_coordinator/test_molecules/HCHS.mol
@@ -0,0 +1,8 @@
+geometry
+eprec 1e-6
+units angstrom
+S                     0.000000000000     0.000000000000     0.584599998443
+C                     0.000000000000     0.000000000000    -1.026200000029
+H                     0.000000000000     0.924399999803    -1.598000000803
+H                     0.000000000000    -0.924399999803    -1.598000000803
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HCN.mol b/src/apps/molresponse/response_coordinator/test_molecules/HCN.mol
@@ -0,0 +1,7 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.000000000000
+H                     0.000000000000     0.000000000000     1.064000001330
+N                     0.000000000000     0.000000000000    -1.155999999455
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HCONH2.mol b/src/apps/molresponse/response_coordinator/test_molecules/HCONH2.mol
@@ -0,0 +1,10 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.416499999337     0.000000000000
+O                     1.194200000518     0.221699998934     0.000000000000
+N                    -0.937300001380    -0.555099998814     0.000000000000
+H                    -0.429899999294     1.418199999405     0.000000000000
+H                    -0.660799998041    -1.517099997390     0.000000000000
+H                    -1.901999999671    -0.288100001723     0.000000000000
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HCOOH.mol b/src/apps/molresponse/response_coordinator/test_molecules/HCOOH.mol
@@ -0,0 +1,9 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.419899999958     0.000000000000
+O                    -1.054299997846    -0.412100001957     0.000000000000
+O                     1.150600000026     0.072099998071     0.000000000000
+H                    -0.079900001363     1.513999997913     0.000000000000
+H                    -0.690500000197    -1.313399998319     0.000000000000
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HCP.mol b/src/apps/molresponse/response_coordinator/test_molecules/HCP.mol
@@ -0,0 +1,7 @@
+geometry
+eprec 1e-6
+units angstrom
+C                     0.000000000000     0.000000000000     0.000000000000
+H                     0.000000000000     0.000000000000     1.067000002189
+P                     0.000000000000     0.000000000000    -1.542000002405
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HCl.mol b/src/apps/molresponse/response_coordinator/test_molecules/HCl.mol
@@ -0,0 +1,6 @@
+geometry
+eprec 1e-6
+units angstrom
+Cl                    0.000000000000     0.000000000000     0.000000000000
+H                     0.000000000000     0.000000000000     1.274600000260
+end
diff --git a/src/apps/molresponse/response_coordinator/test_molecules/HF.mol b/src/apps/molresponse/response_coordinator/test_molecules/HF.mol
@@ -0,0 +1,6 @@
+geometry
+eprec 1e-6
+units angstrom
+F                     0.000000000000     0.000000000000     0.000000000000
+H                     0.000000000000     0.000000000000     0.916799999037
+end