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 file | 1001 |
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 | |