Bugfix for PM7-TS and optimization, GUI clean up for CI calculations.

* Calculations using PM7-TS do not write information to the AUX file, so added code to
  get the energy from the output file.
* For optimizations, the option for the frequency of calculating the force constants
  and the maximum radius of convergence were missing from the GUI for the EF
  method. The frequency also was not being correctly handled in the input to MOPAC.
* The GUI for using CI calculations was cleaned up.

HISTORY.rst

@@ -1,6 +1,14 @@
 =======
 History
 =======
+2024.8.21 -- Bugfix for PM7-TS and optimization, GUI clean up for CI calculations.
+  * Calculations using PM7-TS do not write information to the AUX file, so added code to
+    get the energy from the output file.
+  * For optimizations, the option for the frequency of calculating the force constants
+    and the maximum radius of convergence were missing from the GUI for the EF
+    method. The frequency also was not being correctly handled in the input to MOPAC.
+  * The GUI for using CI calculations was cleaned up.
+
 2024.8.17 -- Added CI calculations and better handling of transition states
   * Added ability to do the various types of CI calculations that MOPAC supports.
   * Improved the handling of TS calculations and added NLLSQ and SIGMA methods in

mopac_step/energy.py

@@ -1115,6 +1115,17 @@ def analyze(self, indent="", data_sections=[], out_sections=[], table=None):
         # Put any requested results into variables or tables
         if "HEAT_OF_FORMATION" in data:
             data["energy"] = data["HEAT_OF_FORMATION"]
+        else:
+            # See if it is in the output. PM7-TS does not write to AUX!
+            lines = iter(out_sections[0])
+            for line in lines:
+                if "FINAL HEAT OF FORMATION =" in line:
+                    try:
+                        data["HEAT_OF_FORMATION"] = float(line.split()[5])
+                        data["energy"] = data["HEAT_OF_FORMATION"]
+                    except Exception:
+                        pass
+
         if "GRADIENTS" in data:
             tmp = np.array(data["GRADIENTS"]).reshape(-1, 3)
             # Remove any translation

mopac_step/optimization.py

@@ -139,7 +139,7 @@ def get_input(self):
         elif method[0:2] == "EF":
             keywords.append("EF")
             if P["recalc"] != "never":
-                keywords.append(P["recalc"])
+                keywords.append(f'RECALC={P["recalc"]}')
             if str(P["dmax"]) != self.parameters["dmax"].default:
                 keywords.append("DMAX={}".format(P["dmax"]))
             references.cite(
@@ -197,6 +197,10 @@ def get_input(self):
             )
         elif method[0:2] == "TS":
             keywords.append("TS")
+            if P["recalc"] != "never":
+                keywords.append(f'RECALC={P["recalc"]}')
+            if str(P["dmax"]) != self.parameters["dmax"].default:
+                keywords.append("DMAX={}".format(P["dmax"]))
             references.cite(
                 raw=bibliography["Baker_1986"],
                 alias="Baker_1986",

mopac_step/tk_energy.py

@@ -130,6 +130,17 @@ def reset_energy_frame(self, widget=None):
                 widgets.append(self[key])
                 row += 1
 
+        if "ci" in calculation.lower():
+            for key in (
+                "number ci orbitals",
+                "number doubly occupied ci orbitals",
+                "ci root",
+                "print ci details",
+            ):
+                self[key].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
+                widgets.append(self[key])
+                row += 1
+
         for key in ("convergence",):
             self[key].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
             widgets.append(self[key])
@@ -160,21 +171,10 @@ def reset_energy_frame(self, widget=None):
                 row += 1
             if mozyme != "never":
                 self["MOZYME follow-up"].grid(row=row, column=1, sticky=tk.W)
-                subwidgets.append(self["MOZYME"])
+                subwidgets.append(self["MOZYME follow-up"])
                 row += 1
             sw.align_labels(subwidgets, sticky=tk.E)
 
-        if "ci" in calculation.lower():
-            for key in (
-                "number ci orbitals",
-                "number doubly occupied ci orbitals",
-                "ci root",
-                "print ci details",
-            ):
-                self[key].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
-                widgets.append(self[key])
-                row += 1
-
         self["COSMO"].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
         widgets.append(self["COSMO"])
         row += 1
@@ -187,7 +187,7 @@ def reset_energy_frame(self, widget=None):
                 row += 1
             sw.align_labels(widgets1, sticky=tk.E)
 
-        for key in ("bond orders",):
+        for key in ("calculate gradients", "bond orders"):
             self[key].grid(row=row, column=0, columnspan=2, sticky=tk.EW)
             widgets.append(self[key])
             row += 1