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= GAUSSIAN 09 H08 development version =




== Constructing the Nonstandard Route ==

== Required Changes ==

== Non-standard route explanation ==

=== Keywords ===

=== IOps ===

== Non-standard route diagram ==

<blockquote>
<table border="1">

<tr><td> ''' BOMD Link(s)''' </td><td> '''General explanation''' </td><td> '''Detailed explanation''' </td> <td> '''Jump''' </td></tr>

<tr><td> L101,L118 </td><td> Read and parse route section. Initial entry: IOp(1/38=1), input data for L118 </td><td>Initializes program, controls overlaying and initialize a trajectory calculation </td> <td> </td></tr>

<tr><td> Freq (no L103 call) </td><td> Frequency calculation </td><td> Cancellation of last printing of convergence criteria. Read MO from checkpoint file or Cards</td><td> </td></tr>

<tr><td> L101,L118 (3) </td><td> Read and parse route section. Continuation of run: IOp(1/38=0), start new traj. calc. </td><td> trajectory calculation </td><td> Go to 1001 if it is an intermediate traj. step</td> </tr>

<tr><td> L202 </td><td> Determine molecular symmetry </td><td> Reorients coordinates, calculates symmetry and checks variables </td><td> </td> </tr>

<tr><td> L716 </td><td> Processes information for optimizations and frequencies </td><td> Converts cartesian forces and second derivatives to internal coordinates and communicates with optimization control programs </td><td> </td> </tr>

<tr><td> L99 </td><td> Save data to checkpoint file and calculation finalization </td><td> Terminates the run. Generates an archive entry and reformats output matrices </td><td> </td> </tr>

<tr><td> Freq (no L601, L103 calls) </td><td> Frequency calculation </td><td> Cancellation of population analysis and last printing of convergence criteria. Read MO from read-write file</td><td>1001 </td></tr>

<tr><td> L101,L118 (-7) </td><td> Read and parse route section. Continuation of run: IOp(1/38=0), traj. intermediate step</td><td> trajectory calculation </td> <td> Go to 1001 if it is an intermediate traj, step</td></tr>

<tr><td> L601 </td><td> Assign orbital and wavefuntion symmetries, print orbitals and perform Mulliken population analysis </td><td> Population and related analysis </td><td> </td> </tr>

<tr><td> L701,L702,L703,L716 </td><td> Processes information for optimizations and frequencies </td><td> 1-electron integral first or second derivatives, 2-electron integral first or second derivatives (sp). 2-electron integral first or second derivatives (spdf), </td><td> </td> </tr>

<tr><td> L99 </td><td> Save data to checkpoint file and calculation finalization </td><td> Terminates the run. Generates an archive entry and reformats output matrices </td><td> </td> </tr>

</table>
</blockquote>

<blockquote>
<table border="1">
<tr><td> '''Freq Link(s)''' </td><td> '''General explanation''' </td><td> '''Detailed explanation''' </td> </tr>
<tr><td> L101 </td><td> Read and parse route section </td><td>Initializes program and controls overlaying. Reads Title, Z-matrix, Variables, Constants. </td> </tr>
<tr><td> L202 </td><td> Determine molecular symmetry </td><td> Reorients coordinates, calculates symmetry and checks variables </td></tr>
<tr><td> L301,L302,L303 </td><td> Set up basis set </td><td> Generates bais set information, calculates overlap, kinetic and potential integrals, calculates multipole integrals </td></tr>
<tr><td> L401,L405 </td><td> Generate initial orbitals </td><td> Forms the initial MO guess, initializes an MC-SCF calculation</td></tr>
<tr><td> L510 </td><td> Mike Robb's MCSCF code </td><td> MC-SCF</td></tr>
<tr><td> L801 </td><td> Produces molecular orbital coefficient matrix and eigenvalues </td><td> Initializes transformation of 2-electron integrals</td></tr>
<tr><td> L1101 </td><td>  </td><td> Computes 1-electron integral derivatives</td></tr>
<tr><td> L1003 (-3) </td><td> Computes whether a surface hop takes place or not </td><td>Iteratively solves the the CP-MCSCF equations. If a hop has occured the code must return to L510 and evaluate the gradient for the other state, otherwise continue. </td></tr>
<tr><td> L601 </td><td> Assign orbital and wavefuntion symmetries, print orbitals and perform Mulliken population analysis </td><td> Population and related analysis </td> </tr>
<tr><td> L701,L702,L703,L716 </td><td>  Processes information for optimizations and frequencies </td><td> 1-electron integral first or second derivatives, 2-electron integral first or second derivatives (sp). 2-electron integral first or second derivatives (spdf) </td> </tr>
<tr><td> L103 </td><td> Print convergence criteria </td><td> Controls "Berny" optimization </td> </tr>
<tr><td> L99 </td><td> Save data to checkpoint file and calculation finalization </td><td> Terminates the run. Generates an archive entry and reformats output matrices </td> </tr>
</table>
</blockquote>