notes on qc templates

docs/examples/dftb_default_opt.txt

@@ -0,0 +1,13 @@
+Driver = GeometryOptimization {
+	Optimizer = Rational {}
+	MovedAtoms = 1:-1
+	MaxSteps = 100
+	OutputPrefix = "geom.out"
+	Convergence {
+		Energy   = 1e-8
+		GradElem = 1e-7
+		GradNorm = 1e-7
+		DispElem = 1e-7
+		DispNorm = 1e-7
+	}
+}

docs/index.html

@@ -719,14 +719,39 @@ <h3 id=queue-types><a href="#queue-types">Queue Types</a></h3>
 
 	<h3 id=quantum-chemistry-program-templates><a href="#quantum-chemistry-program-templates">Quantum Chemistry Program Templates</a></h3>
 
+	  <!-- things to cover here include both keyword replacement and default
+	  optimization line additions -->
+
 	<p>
 	</p>
 
 	<h4 id=mopac><a href="#mopac">MOPAC</a></h4>
+
 	<h4 id=molpro><a href="#molpro">Molpro</a></h4>
+	<!-- keywords: geom, charge -->
+	<!-- opt line: {optg,grms=1.d-8,srms=1.d-8} -->
+	<!-- misc: added curly brace in geometry -->
+
 	<h4 id=cfour><a href="#cfour">CFOUR</a></h4>
+	<!-- keywords: geom, charge (adds CHARGE=) in front, keywords -->
+
 	<h4 id=dftb+><a href="#dftb+">DFTB+</a></h4>
 
+	<pre><code>Driver = GeometryOptimization {
+	Optimizer = Rational {}
+	MovedAtoms = 1:-1
+	MaxSteps = 100
+	OutputPrefix = "geom.out"
+	Convergence {
+		Energy   = 1e-8
+		GradElem = 1e-7
+		GradNorm = 1e-7
+		DispElem = 1e-7
+		DispNorm = 1e-7
+	}
+}
+</code></pre>
+
 	<h3 id=queue-templates><a href="#queue-templates">Queue Templates</a></h3>
 
 	<p>

docs/template.html

@@ -574,13 +574,29 @@ <h2>Table of Contents</h2>
 
 	head3(Quantum Chemistry Program Templates)
 
+	  <!-- things to cover here include both keyword replacement and default
+	  optimization line additions -->
+
 	<p>
 	</p>
 
 	head4(MOPAC)
+	<!-- keywords: none! just appends to the keyword line and geom at end -->
+	<!-- opt line: none! that's the default, so just adds 1SCF on non-opt -->
+
 	head4(Molpro)
+	<!-- keywords: geom, charge -->
+	<!-- opt line: {optg,grms=1.d-8,srms=1.d-8} -->
+	<!-- misc: added curly brace in geometry -->
+
 	head4(CFOUR)
+	<!-- keywords: geom, charge (adds CHARGE=) in front, keywords -->
+	<!-- opt line: none! this is handled by user Z-matrix with * in it -->
+
 	head4(DFTB+)
+	<!-- keywords: geom, charge -->
+
+	code_block(examples/dftb_default_opt.txt)
 
 	head3(Queue Templates)