Added a script of contained opt with sp

GeometryOptimization/spScan.cmp

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+# Author: Kfir Kaplan
+# Date  : January 2026
+#
+# *************************************** DESCRIPTION ***********************************************
+# Iterative Constraint Optimization protocol to perform torsional scans with SP energy evaluation
+#
+# Step 1. Run a dummy single point to initialize the geometry object (from input file).
+#
+# Step 2. Loop over scan steps:
+#         a. Calculate target angle.
+#         b. Perform Constrained Optimization (Opt) at the target angle using the geometry from the previous step.
+#         c. Perform High-Level Single Point (SP) calculation using orbitals from the Opt step.
+#         d. Update the geometry object for the next iteration.
+#
+# ------ Variables to adjust (e.g. using 'with') -------------------
+Variable molecule    = "input.xyz";
+Variable charge      = 0;
+Variable mult        = 1;
+
+# Optimization Method
+Variable method_opt  = "UHF def2-SVP";
+Variable nprocs_opt  = 10;
+Variable maxcore_opt = 2000;
+
+# Single Point Method
+Variable method_sp   = "UHF PBE def2-SVP MORead DEFGRID3";
+Variable nprocs_sp   = 10;
+Variable maxcore_sp  = 2000;
+
+# Scan Parameters
+Variable n_steps     = 30;      # Total number of steps (points)
+Variable angStart    = -180.0;
+Variable angRange    = 360.0;   # Total range to scan
+
+# Dihedral Atoms (0-based indices)
+Variable at1 = 2;
+Variable at2 = 0;
+Variable at3 = 1;
+Variable at4 = 6;
+
+Variable myFilename  = "xyzInput.xyz";
+# ------------------------------------------------------------------
+# ------            Rest of variables            -------------------
+Geometry myGeom;
+Variable angStep;
+Variable ang;
+
+# -----------------------------------------------------------
+# Calculate step size based on n_steps
+# Note: If we want to cover angRange in (n_steps-1) intervals, use n_steps-1.
+# The original script did 360/44 for 45 points (0 to 44).
+# -----------------------------------------------------------
+angStep = angRange / (n_steps - 1.0);
+
+# -----------------------------------------------------------
+# Perform a dummy single point calculation to initialize 
+# myGeom from the input file.
+# -----------------------------------------------------------
+New_Step
+  ! PBE def2-SVP
+  *xyzfile &{charge} &{mult} &{molecule}
+Step_End
+myGeom.Read();
+myGeom.BohrToAngs();
+myGeom.WriteXYZFile(filename=myFilename);
+
+# -----------------------------------------------------------
+# Start Loop over scan steps
+# -----------------------------------------------------------
+For idx From 0 To n_steps-1 Do
+  ang = angStart + idx*angStep;
+
+  # --------------------------------------------
+  # Optimization Step
+  # --------------------------------------------
+  New_Step
+    ! &{method_opt}
+    ! opt
+    %maxcore &{maxcore_opt}
+    %pal nprocs &{nprocs_opt} end
+    %scf MaxIter 1500 end
+    %geom
+      MaxIter 100
+      Constraints
+        { D &{at1} &{at2} &{at3} &{at4} &{ang} C }
+      end
+    end
+    *xyzfile &{charge} &{mult} &{myFilename}
+  Step_End
+  Alias opt_step;
+
+  # --------------------------------------------
+  # Single Point Step
+  # --------------------------------------------
+  ReadMOs(opt_step);
+  New_Step
+    ! &{method_sp}
+    %maxcore &{maxcore_sp}
+    %pal nprocs &{nprocs_sp} end
+    %scf
+      MaxIter 1500
+      # Guess MORead (Implicit via ReadMOs behavior in Compound, or explicit below)
+    end
+    # Implicitly uses geometry from previous step (opt_step)
+  Step_End
+
+  # --------------------------------------------
+  # Update geometry file for next iteration
+  # --------------------------------------------
+  myGeom.Read();
+  myGeom.BohrToAngs();
+  myGeom.WriteXYZFile(filename=myFilename);
+
+EndFor
+
+End
+