cclib · berquist · May 31, 2025 · Nov 29, 2024 · Nov 29, 2024 · May 31, 2025
diff --git a/.gitignore b/.gitignore
@@ -6,8 +6,5 @@ regressionfiles.yaml.orig
 regressionfiles_nocomments.yaml
 regressionfiles_sorted.yaml
 
-# input files
-*.in
-
 # Q-Chem
 pathtable
diff --git a/Gaussian/Gaussian09/1504.log b/Gaussian/Gaussian09/1504.log
diff --git a/Gaussian/Gaussian09/dvb_chelp.out b/Gaussian/Gaussian09/dvb_chelp.out
diff --git a/Gaussian/Gaussian09/dvb_chelpg.out b/Gaussian/Gaussian09/dvb_chelpg.out
diff --git a/Gaussian/Gaussian09/dvb_hirshfeld.out b/Gaussian/Gaussian09/dvb_hirshfeld.out
diff --git a/Gaussian/Gaussian09/dvb_hly.out b/Gaussian/Gaussian09/dvb_hly.out
diff --git a/Gaussian/Gaussian09/dvb_hlygat.out b/Gaussian/Gaussian09/dvb_hlygat.out
diff --git a/Gaussian/Gaussian09/dvb_mk.out b/Gaussian/Gaussian09/dvb_mk.out
diff --git a/Gaussian/Gaussian09/dvb_mk_dipole.out b/Gaussian/Gaussian09/dvb_mk_dipole.out
diff --git a/Gaussian/Gaussian09/dvb_mk_dipole_atomdipole.out b/Gaussian/Gaussian09/dvb_mk_dipole_atomdipole.out
diff --git a/Gaussian/Gaussian09/test0200.com b/Gaussian/Gaussian09/test0200.com
@@ -0,0 +1,66 @@
+#p rhf/3-21g test geom=modela pop=mk
+
+Gaussian Test Job 200 (Part 1):
+Methanol charges via electrostatic potential fit
+
+0,1
+o h me
+
+--Link1--
+#p rhf/3-21g pop=(mk,dipole) test geom=modela
+
+Gaussian Test Job 200 (Part 2):
+Methanol charges via electrostatic potential fit with dipole constraint
+
+0,1
+o h me
+
+--Link1--
+#p rhf/3-21g pop=(mk,atomdipole) test geom=modela
+
+Gaussian Test Job 200 (Part 3):
+Methanol charges via electrostatic potential fit with dipole constraint
+
+0,1
+o h me
+
+--Link1--
+#p rhf/3-21g test geom=modela pop=chelp
+
+Gaussian Test Job 200 (Part 4):
+Methanol charges via electrostatic potential fit with Chirlian-Francl grid
+
+0,1
+o h me
+
+--Link1--
+#p rhf/3-21g test geom=modela pop=chelpg
+
+Gaussian Test Job 200 (Part 5):
+Methanol charges via electrostatic potential fit with Brenneman grid
+
+0,1
+o h me
+
+--Link1--
+#p rhf/3-21g test geom=modela pop=(chelpg,readrad)
+
+Gaussian Test Job 200 (Part 6):
+Methanol charges via electrostatic potential fit with Brenneman grid
+
+0,1
+o h me
+
+h 1.1
+
+--Link1--
+#p rhf/3-21g test geom=modela pop=(chelpg,readatrad)
+
+Gaussian Test Job 200 (Part 7):
+Methanol charges via electrostatic potential fit with Brenneman grid
+
+0,1
+o h me
+
+2 1.1
+
diff --git a/Gaussian/Gaussian09/test0200.log b/Gaussian/Gaussian09/test0200.log
diff --git a/Gaussian/Gaussian09/test0237.com b/Gaussian/Gaussian09/test0237.com
@@ -0,0 +1,13 @@
+#p rhf/sto-3g test pop=(chelpg,readrad)
+
+Gaussian Test Job 237:
+Test CHELPG potential with read-in radii
+
+	  0  1
+	O
+	H 1 0.956
+	H 1 0.956 2 104.5
+
+c 1.5 o 1.7 n 1.7
+h 1.45
+