Push Version to 0.7.0 (#24)

- Implemented a thermodynamic correction for COSMO-RS - Implemented a density based state correction to the solvation free energy - Added the possibility to use existing calculations or cosmo files by using no driver (prog=NONE) - Added new Databases for TM, ORCA and gTB - Implemented a prepTM routine, omitting the need to create a control file (only needs coord now) - Added an Isodens Mode (in development). Creates an isodens cavity using TM, calculates the averaged isodens radii and uses these averaged radii to create the SMD cavity. - Implemeted a P-gTB Driver - Improved Error Handling, Bugfixes, and some parameter optimization - It's way faster now! Signed-off-by: MtoLStoN <[email protected]>
grimme-lab · Mar 11, 2022 · dd7e64e · dd7e64e
1 parent 2846e08
commit dd7e64e
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Showing 335 changed files with 273,033 additions and 65,041 deletions.
diff --git a/DATABASE-COSMO/aceticacid.cosmo b/DATABASE-COSMO/aceticacid.cosmo
diff --git a/DATABASE-COSMO/acetonitrile.cosmo b/DATABASE-COSMO/acetonitrile.cosmo
diff --git a/DATABASE-COSMO/acetophenone.cosmo b/DATABASE-COSMO/acetophenone.cosmo
diff --git a/DATABASE-COSMO/aniline.cosmo b/DATABASE-COSMO/aniline.cosmo
diff --git a/DATABASE-COSMO/anisole.cosmo b/DATABASE-COSMO/anisole.cosmo
diff --git a/DATABASE-COSMO/benzene.cosmo b/DATABASE-COSMO/benzene.cosmo
diff --git a/DATABASE-COSMO/bromobenzene.cosmo b/DATABASE-COSMO/bromobenzene.cosmo
diff --git a/DATABASE-COSMO/bromoethane.cosmo b/DATABASE-COSMO/bromoethane.cosmo
diff --git a/DATABASE-COSMO/bromoform.cosmo b/DATABASE-COSMO/bromoform.cosmo
diff --git a/DATABASE-COSMO/carbondisulfide.cosmo b/DATABASE-COSMO/carbondisulfide.cosmo
diff --git a/DATABASE-COSMO/carbontet.cosmo b/DATABASE-COSMO/carbontet.cosmo
diff --git a/DATABASE-COSMO/chlorobenzene.cosmo b/DATABASE-COSMO/chlorobenzene.cosmo
diff --git a/DATABASE-COSMO/chloroform.cosmo b/DATABASE-COSMO/chloroform.cosmo
diff --git a/DATABASE-COSMO/cyclohexane.cosmo b/DATABASE-COSMO/cyclohexane.cosmo
diff --git a/DATABASE-COSMO/cyclohexanone.cosmo b/DATABASE-COSMO/cyclohexanone.cosmo
diff --git a/DATABASE-COSMO/decalin.cosmo b/DATABASE-COSMO/decalin.cosmo
diff --git a/DATABASE-COSMO/dibromoethane.cosmo b/DATABASE-COSMO/dibromoethane.cosmo
diff --git a/DATABASE-COSMO/dibutylether.cosmo b/DATABASE-COSMO/dibutylether.cosmo
diff --git a/DATABASE-COSMO/dichloroethane.cosmo b/DATABASE-COSMO/dichloroethane.cosmo
diff --git a/DATABASE-COSMO/diethylether.cosmo b/DATABASE-COSMO/diethylether.cosmo
diff --git a/DATABASE-COSMO/diisopropylether.cosmo b/DATABASE-COSMO/diisopropylether.cosmo
diff --git a/DATABASE-COSMO/dimethylacetamide.cosmo b/DATABASE-COSMO/dimethylacetamide.cosmo
diff --git a/DATABASE-COSMO/dimethylformamide.cosmo b/DATABASE-COSMO/dimethylformamide.cosmo
diff --git a/DATABASE-COSMO/dimethylsulfoxide.cosmo b/DATABASE-COSMO/dimethylsulfoxide.cosmo
diff --git a/DATABASE-COSMO/ethylacetate.cosmo b/DATABASE-COSMO/ethylacetate.cosmo
diff --git a/DATABASE-COSMO/ethylbenzene.cosmo b/DATABASE-COSMO/ethylbenzene.cosmo
diff --git a/DATABASE-COSMO/fluorobenzene.cosmo b/DATABASE-COSMO/fluorobenzene.cosmo
diff --git a/DATABASE-COSMO/iodobenzene.cosmo b/DATABASE-COSMO/iodobenzene.cosmo
diff --git a/DATABASE-COSMO/isopropanol.cosmo b/DATABASE-COSMO/isopropanol.cosmo
diff --git a/DATABASE-COSMO/mesitylene.cosmo b/DATABASE-COSMO/mesitylene.cosmo
diff --git a/DATABASE-COSMO/methylenechloride.cosmo b/DATABASE-COSMO/methylenechloride.cosmo
diff --git a/DATABASE-COSMO/methylformamide.cosmo b/DATABASE-COSMO/methylformamide.cosmo
diff --git a/DATABASE-COSMO/nitrobenzene.cosmo b/DATABASE-COSMO/nitrobenzene.cosmo
diff --git a/DATABASE-COSMO/nitromethane.cosmo b/DATABASE-COSMO/nitromethane.cosmo
diff --git a/DATABASE-COSMO/odichlorobenzene.cosmo b/DATABASE-COSMO/odichlorobenzene.cosmo
diff --git a/DATABASE-COSMO/onitrotoluene.cosmo b/DATABASE-COSMO/onitrotoluene.cosmo
diff --git a/DATABASE-COSMO/pentane.cosmo b/DATABASE-COSMO/pentane.cosmo
diff --git a/DATABASE-COSMO/perfluorobenzene.cosmo b/DATABASE-COSMO/perfluorobenzene.cosmo
diff --git a/DATABASE-COSMO/phenylether.cosmo b/DATABASE-COSMO/phenylether.cosmo
diff --git a/DATABASE-COSMO/pyridine.cosmo b/DATABASE-COSMO/pyridine.cosmo
diff --git a/DATABASE-COSMO/tetrachloroethene.cosmo b/DATABASE-COSMO/tetrachloroethene.cosmo
diff --git a/DATABASE-COSMO/tetrahydrofuran.cosmo b/DATABASE-COSMO/tetrahydrofuran.cosmo
diff --git a/DATABASE-COSMO/tetrahydrothiophenedioxide.cosmo b/DATABASE-COSMO/tetrahydrothiophenedioxide.cosmo
diff --git a/DATABASE-COSMO/tetralin.cosmo b/DATABASE-COSMO/tetralin.cosmo
diff --git a/DATABASE-COSMO/toluene.cosmo b/DATABASE-COSMO/toluene.cosmo
diff --git a/DATABASE-COSMO/trimethylbenzene.cosmo b/DATABASE-COSMO/trimethylbenzene.cosmo
diff --git a/DATABASE-COSMO/water.cosmo b/DATABASE-COSMO/water.cosmo
diff --git a/DATABASE-ORCA/2methylpyridine.cosmo b/DATABASE-ORCA/2methylpyridine.cosmo
diff --git a/DATABASE-ORCA/4methyl2pentanone.cosmo b/DATABASE-ORCA/4methyl2pentanone.cosmo
diff --git a/DATABASE-ORCA/aceticacid.cosmo b/DATABASE-ORCA/aceticacid.cosmo
diff --git a/DATABASE-ORCA/acetonitrile.cosmo b/DATABASE-ORCA/acetonitrile.cosmo
diff --git a/DATABASE-ORCA/acetophenone.cosmo b/DATABASE-ORCA/acetophenone.cosmo
diff --git a/DATABASE-ORCA/aniline.cosmo b/DATABASE-ORCA/aniline.cosmo
diff --git a/DATABASE-ORCA/anisole.cosmo b/DATABASE-ORCA/anisole.cosmo
diff --git a/DATABASE-ORCA/benzene.cosmo b/DATABASE-ORCA/benzene.cosmo
diff --git a/DATABASE-ORCA/benzylalcohol.cosmo b/DATABASE-ORCA/benzylalcohol.cosmo
diff --git a/DATABASE-ORCA/bromobenzene.cosmo b/DATABASE-ORCA/bromobenzene.cosmo
diff --git a/DATABASE-ORCA/bromoethane.cosmo b/DATABASE-ORCA/bromoethane.cosmo
diff --git a/DATABASE-ORCA/bromoform.cosmo b/DATABASE-ORCA/bromoform.cosmo
diff --git a/DATABASE-ORCA/bromooctane.cosmo b/DATABASE-ORCA/bromooctane.cosmo
diff --git a/DATABASE-ORCA/butanol.cosmo b/DATABASE-ORCA/butanol.cosmo
diff --git a/DATABASE-ORCA/butanone.cosmo b/DATABASE-ORCA/butanone.cosmo
diff --git a/DATABASE-ORCA/butylacetate.cosmo b/DATABASE-ORCA/butylacetate.cosmo
diff --git a/DATABASE-ORCA/butylbenzene.cosmo b/DATABASE-ORCA/butylbenzene.cosmo
diff --git a/DATABASE-ORCA/carbondisulfide.cosmo b/DATABASE-ORCA/carbondisulfide.cosmo
diff --git a/DATABASE-ORCA/carbontet.cosmo b/DATABASE-ORCA/carbontet.cosmo
diff --git a/DATABASE-ORCA/chlorobenzene.cosmo b/DATABASE-ORCA/chlorobenzene.cosmo
diff --git a/DATABASE-ORCA/chloroform.cosmo b/DATABASE-ORCA/chloroform.cosmo
diff --git a/DATABASE-ORCA/chlorohexane.cosmo b/DATABASE-ORCA/chlorohexane.cosmo
diff --git a/DATABASE-ORCA/crs.param_h2o b/DATABASE-ORCA/crs.param_h2o
@@ -0,0 +1,10 @@
+        1.23062320
+    24279.60758706
+        2.40000000
+    65745.02663866
+        0.00220080
+       19.61988112
+        0.14000000
+       -0.06228071
+       -7.43238158
+        0.33343496
diff --git a/DATABASE-ORCA/crs.param_ot b/DATABASE-ORCA/crs.param_ot
@@ -0,0 +1,10 @@
+0.54884021
+6872.86884520
+2.40000000
+36791.53964555
+0.00222367
+11.69056763
+0.14000000
+-0.05591746
+-7.12904462
+0.13962145
diff --git a/DATABASE-ORCA/cyclohexane.cosmo b/DATABASE-ORCA/cyclohexane.cosmo
diff --git a/DATABASE-ORCA/cyclohexanone.cosmo b/DATABASE-ORCA/cyclohexanone.cosmo
diff --git a/DATABASE-ORCA/decalin.cosmo b/DATABASE-ORCA/decalin.cosmo
diff --git a/DATABASE-ORCA/decane.cosmo b/DATABASE-ORCA/decane.cosmo
diff --git a/DATABASE-ORCA/decanol.cosmo b/DATABASE-ORCA/decanol.cosmo
diff --git a/DATABASE-ORCA/dibromoethane.cosmo b/DATABASE-ORCA/dibromoethane.cosmo
diff --git a/DATABASE-ORCA/dibutylether.cosmo b/DATABASE-ORCA/dibutylether.cosmo
diff --git a/DATABASE-ORCA/dichloroethane.cosmo b/DATABASE-ORCA/dichloroethane.cosmo
diff --git a/DATABASE-ORCA/diethylether.cosmo b/DATABASE-ORCA/diethylether.cosmo
diff --git a/DATABASE-ORCA/diisopropylether.cosmo b/DATABASE-ORCA/diisopropylether.cosmo
diff --git a/DATABASE-ORCA/dimethylacetamide.cosmo b/DATABASE-ORCA/dimethylacetamide.cosmo
diff --git a/DATABASE-ORCA/dimethylformamide.cosmo b/DATABASE-ORCA/dimethylformamide.cosmo
diff --git a/DATABASE-ORCA/dimethylpyridine.cosmo b/DATABASE-ORCA/dimethylpyridine.cosmo
diff --git a/DATABASE-ORCA/dimethylsulfoxide.cosmo b/DATABASE-ORCA/dimethylsulfoxide.cosmo
diff --git a/DATABASE-ORCA/dodecane.cosmo b/DATABASE-ORCA/dodecane.cosmo
diff --git a/DATABASE-ORCA/ethanol.cosmo b/DATABASE-ORCA/ethanol.cosmo
diff --git a/DATABASE-ORCA/ethoxybenzene.cosmo b/DATABASE-ORCA/ethoxybenzene.cosmo
diff --git a/DATABASE-ORCA/ethylacetate.cosmo b/DATABASE-ORCA/ethylacetate.cosmo
diff --git a/DATABASE-ORCA/ethylbenzene.cosmo b/DATABASE-ORCA/ethylbenzene.cosmo
diff --git a/DATABASE-ORCA/fluorobenzene.cosmo b/DATABASE-ORCA/fluorobenzene.cosmo
diff --git a/DATABASE-ORCA/fluoroctane.cosmo b/DATABASE-ORCA/fluoroctane.cosmo
diff --git a/DATABASE-ORCA/heptane.cosmo b/DATABASE-ORCA/heptane.cosmo
diff --git a/DATABASE-ORCA/hexadecane.cosmo b/DATABASE-ORCA/hexadecane.cosmo
diff --git a/DATABASE-ORCA/hexadecyliodide.cosmo b/DATABASE-ORCA/hexadecyliodide.cosmo
diff --git a/DATABASE-ORCA/hexane.cosmo b/DATABASE-ORCA/hexane.cosmo
diff --git a/DATABASE-ORCA/hexanol.cosmo b/DATABASE-ORCA/hexanol.cosmo
diff --git a/DATABASE-ORCA/iodobenzene.cosmo b/DATABASE-ORCA/iodobenzene.cosmo
diff --git a/DATABASE-ORCA/isobutanol.cosmo b/DATABASE-ORCA/isobutanol.cosmo
diff --git a/DATABASE-ORCA/isooctane.cosmo b/DATABASE-ORCA/isooctane.cosmo
diff --git a/DATABASE-ORCA/isopropanol.cosmo b/DATABASE-ORCA/isopropanol.cosmo
diff --git a/DATABASE-ORCA/isopropylbenzene.cosmo b/DATABASE-ORCA/isopropylbenzene.cosmo
diff --git a/DATABASE-ORCA/isopropyltoluene.cosmo b/DATABASE-ORCA/isopropyltoluene.cosmo
diff --git a/DATABASE-ORCA/mcresol.cosmo b/DATABASE-ORCA/mcresol.cosmo
diff --git a/DATABASE-ORCA/mesitylene.cosmo b/DATABASE-ORCA/mesitylene.cosmo
diff --git a/DATABASE-ORCA/methoxyethanol.cosmo b/DATABASE-ORCA/methoxyethanol.cosmo
diff --git a/DATABASE-ORCA/methylenechloride.cosmo b/DATABASE-ORCA/methylenechloride.cosmo
diff --git a/DATABASE-ORCA/methylformamide.cosmo b/DATABASE-ORCA/methylformamide.cosmo
diff --git a/DATABASE-ORCA/nitrobenzene.cosmo b/DATABASE-ORCA/nitrobenzene.cosmo
diff --git a/DATABASE-ORCA/nitroethane.cosmo b/DATABASE-ORCA/nitroethane.cosmo
diff --git a/DATABASE-ORCA/nitromethane.cosmo b/DATABASE-ORCA/nitromethane.cosmo
diff --git a/DATABASE-ORCA/nonane.cosmo b/DATABASE-ORCA/nonane.cosmo
diff --git a/DATABASE-ORCA/nonanol.cosmo b/DATABASE-ORCA/nonanol.cosmo
diff --git a/DATABASE-ORCA/octane.cosmo b/DATABASE-ORCA/octane.cosmo
diff --git a/DATABASE-ORCA/octanol.cosmo b/DATABASE-ORCA/octanol.cosmo
diff --git a/DATABASE-ORCA/odichlorobenzene.cosmo b/DATABASE-ORCA/odichlorobenzene.cosmo
diff --git a/DATABASE-ORCA/onitrotoluene.cosmo b/DATABASE-ORCA/onitrotoluene.cosmo
diff --git a/DATABASE-ORCA/pentadecane.cosmo b/DATABASE-ORCA/pentadecane.cosmo
diff --git a/DATABASE-ORCA/pentane.cosmo b/DATABASE-ORCA/pentane.cosmo
diff --git a/DATABASE-ORCA/pentanol.cosmo b/DATABASE-ORCA/pentanol.cosmo
diff --git a/DATABASE-ORCA/perfluorobenzene.cosmo b/DATABASE-ORCA/perfluorobenzene.cosmo
diff --git a/DATABASE-ORCA/phenylether.cosmo b/DATABASE-ORCA/phenylether.cosmo
diff --git a/DATABASE-ORCA/propanol.cosmo b/DATABASE-ORCA/propanol.cosmo
diff --git a/DATABASE-ORCA/pyridine.cosmo b/DATABASE-ORCA/pyridine.cosmo
diff --git a/DATABASE-ORCA/secbutanol.cosmo b/DATABASE-ORCA/secbutanol.cosmo
diff --git a/DATABASE-ORCA/secbutylbenzene.cosmo b/DATABASE-ORCA/secbutylbenzene.cosmo
diff --git a/DATABASE-ORCA/smd_h2o b/DATABASE-ORCA/smd_h2o
@@ -0,0 +1,41 @@
+#Zk - This are the default Parmeters for SMD/H2O
+H 	-13.00791563
+C 	5.68167737
+N 	-1.07957539
+O 	26.70600159
+F 	12.09955915
+Cl	-9.97601365
+Br	-5.14451260
+S 	-0.84421119
+#Zkk Matrix
+H	00.00	2.40650274	00.00	00.00	00.00
+C	00.00	-1.35039286	00.00	00.00	00.00
+O	00.00	-74.67161777	00.00	-58.53640164	-82.74857072
+N	00.00	-7.19998746	00.00	00.00	00.00
+P	00.00	00.00	00.00	00.00	00.00
+#rzkk Matrix
+H  00.00  1.84000000  00.00  1.55000000  00.00  00.00  00.00  00.00  00.00  00.00
+C  1.55000000  1.84000000  1.84000000  1.84000000  1.84000000  2.20000000  2.20000000  2.10000000  2.30000000  2.60000000 
+N  00.00  1.84000000  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+O  00.00  1.33000000  1.50000000  1.80000000  00.00  2.10000000  00.00  00.00  00.00  00.00
+F  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+P  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+S  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Cl  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Br  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+I  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+#drzkk Matrix
+H  00.00  0.30000000  00.00  0.30000000  00.00  00.00  00.00  00.00  00.00  00.00
+C  0.30000000  0.30000000  0.30000000  0.30000000  0.30000000  0.30000000  0.30000000  0.30000000  0.30000000  0.30000000
+N  00.00  0.30000000  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+O  00.00  0.10000000  0.30000000  0.30000000  0.30000000  00.00  00.00  00.00  00.00  00.00
+F  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+P  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+S  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Cl  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Br  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+I  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+#NC3
+-85.88848616
+1.12250000
+0.06500000
diff --git a/DATABASE-ORCA/smd_ot b/DATABASE-ORCA/smd_ot
@@ -0,0 +1,57 @@
+#Zk
+C	-1.22822025
+O	-11.30020807
+N	2.31335566
+Cl	-15.29664764
+Br	-13.41981274
+S	-11.42017939
+H	-27.76945988
+#Zk2
+C	12.94786667
+O	-21.10673922
+#Zk3
+C	-2.99143633
+O	-42.79766446
+#Zkk Matrix
+H	00.00	23.74047186	27.20117982	00.00
+C	00.00	-21.58005027	00.00	-52.24562853
+O	00.00	5.41958043	00.00	00.00
+N	00.00	00.00	00.00	00.00
+#Zkk2 Matrix
+O	00.00	-5.28328739	00.00
+C	00.00	00.00	1.74894927
+N	00.00	-13.66161897	00.00
+#Zkk3 Matrix
+O	-61.77220173	47.68403234
+N	00.00	00.00
+#rzkk Matrix
+H  00.00  1.55100494  00.00  1.53632796  00.00  00.00  00.00  00.00  00.00  00.00
+C  1.54582282  1.83993169  1.83959886  2.07175304  1.84000000  2.24400000  2.20000000  2.10000000  2.30000000  2.60000000 
+N  00.00  1.84000000  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+O  00.00  1.33181762  1.50000000  1.80000000  00.00  2.10000000  00.00  00.00  00.00  00.00
+F  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+P  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+S  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Cl  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Br  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+I  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+#drzkk Matrix
+H  00.00  0.30023238  00.00  0.30023238  00.00  00.00  00.00  00.00  00.00  00.00
+C  0.30023238  0.30023238  0.30023238  0.30023238  0.30023238  0.30023238  0.30023238  0.30023238  0.30023238  0.30023238
+N  00.00  0.30023238  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+O  00.00  0.11286083  0.30023238  0.30023238  0.30023238  00.00  00.00  00.00  00.00  00.00
+F  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+P  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+S  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Cl  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Br  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+I  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+#NC3
+00.00
+1.22500000
+0.06500000
+#Solvent
+-0.02112037
+1.69625030
+3.68679541
+-0.42301902