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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

BOMD Link(s) General explanation Detailed explanation Jump
L101,L118 Read and parse route section. Initial entry: IOp(1/38=1), input data for L118 Initializes program, controls overlaying and initialize a trajectory calculation
Freq (no L103 call) Frequency calculation Cancellation of last printing of convergence criteria. Read MO from checkpoint file or Cards
L101,L118 (3) Read and parse route section. Continuation of run: IOp(1/38=0), start new traj. calc. trajectory calculation Go to 1001 if it is an intermediate traj. step
L202 Determine molecular symmetry Reorients coordinates, calculates symmetry and checks variables
L716 Processes information for optimizations and frequencies Converts cartesian forces and second derivatives to internal coordinates and communicates with optimization control programs
L99 Save data to checkpoint file and calculation finalization Terminates the run. Generates an archive entry and reformats output matrices
Freq (no L601, L103 calls) Frequency calculation Cancellation of population analysis and last printing of convergence criteria. Read MO from read-write file1001
L101,L118 (-7) Read and parse route section. Continuation of run: IOp(1/38=0), traj. intermediate step trajectory calculation Go to 1001 if it is an intermediate traj, step
L601 Assign orbital and wavefuntion symmetries, print orbitals and perform Mulliken population analysis Population and related analysis
L701,L702,L703,L716 Processes information for optimizations and frequencies 1-electron integral first or second derivatives, 2-electron integral first or second derivatives (sp). 2-electron integral first or second derivatives (spdf),
L99 Save data to checkpoint file and calculation finalization Terminates the run. Generates an archive entry and reformats output matrices
Freq Link(s) General explanation Detailed explanation
L101 Read and parse route section Initializes program and controls overlaying. Reads Title, Z-matrix, Variables, Constants.
L202 Determine molecular symmetry Reorients coordinates, calculates symmetry and checks variables
L301,L302,L303 Set up basis set Generates bais set information, calculates overlap, kinetic and potential integrals, calculates multipole integrals
L401,L405 Generate initial orbitals Forms the initial MO guess, initializes an MC-SCF calculation
L510 Mike Robb's MCSCF code MC-SCF
L801 Produces molecular orbital coefficient matrix and eigenvalues Initializes transformation of 2-electron integrals
L1101 Computes 1-electron integral derivatives
L1003 (-3) Computes whether a surface hop takes place or not 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.
L601 Assign orbital and wavefuntion symmetries, print orbitals and perform Mulliken population analysis Population and related analysis
L701,L702,L703,L716 Processes information for optimizations and frequencies 1-electron integral first or second derivatives, 2-electron integral first or second derivatives (sp). 2-electron integral first or second derivatives (spdf)
L103 Print convergence criteria Controls "Berny" optimization
L99 Save data to checkpoint file and calculation finalization Terminates the run. Generates an archive entry and reformats output matrices