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30.4 Output

Beyond the regular molpro output, which contains the electronic structure output, AIMS writes to a number of text files, depending on the output parameters in Control.dat (section 30.2.2). All values are given in atomic units unless otherwise specified. Electronic properties of a trajectory are evaluated at the center geometry of the trajectory basis function.

FMS.out
Current progress of simulation and any warning/error messages.
E.dat
Wavepacket energies. QM energies are expectation values of the quantum operators, including coherences between the trajectory basis functions. CL energies are averages of the trajectories' classical energies, weighted by the amplitude norm of each trajectory.
N.dat
Electronic populations, the sum of which should be conserved.
TrajDump.i
Dynamic variables for trajectory i.
Amp.i
Amplitudes of trajectory i. Note: since the product Gaussian basis is non-orthogonal, the amplitude norms do not necessarily sum to 1.
PotEn.i
Electronic energies for trajectory i. The last column displays the total classical energy of the trajectory, which should be conserved.
positions.i.xyz
Snapshots of trajectory i's center geometry in XYZ format (Angstrom).
Coup.i
Nonadiabatic couplings of each state to the occupied state for trajectory i. The first nstate columns contain the magnitude of coupling vectors and the last nstate columns contain the projection of the coupling onto the velocity vector.
Charge.i
Partial atomic charges corresponding to the occupied electronic state of trajectory i. The molpro input deck must contain a Mulliken population analysis directive in the MPCALC procedure.
Dipole.i
Dipole moments of each electronic state for trajectory i.
TDip.i
Transition dipoles from ground to excited states for trajectory i.
QMRR.i
Isotropic quadrupole moment $\langle r^2 \rangle$ of each electronic state for trajectory i. The molpro input deck must contain EXPEC,QMRR.
CIVec.i
CI Vectors for each state of trajectory i.
CFxn.dat
The overlap correlation function $\langle \Psi(t) \vert \Psi(0) \rangle$.
H.dat
Hamiltonian matrix.
S.dat
Overlap matrix. Note: the overlap between trajectories on different states is zero, but is displayed here as if they were on the same state.
SDot.dat
The time derivative of the Overlap matrix.
i.j.molf
Molden file for trajectory i at time j.
Checkpoint.txt
Restart file with history.
Last_Bundle.txt
Restart file for the last written timestep.
Spawn.log
Details of successful spawns.
FailSpawn.log
Details of unsuccessful spawns.
Spawn.i
XYZ file of geometry where trajectory i was spawned.



Next: 30.5 Examples Up: 30 AB INITIO MULTIPLE Previous: 30.3 Running a CASSCF   Contents   Index   PDF

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molpro@molpro.net 2018-04-21