30.2.2 Control.dat

Parameter | Options (Default) | Description |

Required parameters: | ||

NumStates |
Integer |
Number of electronic states. |

InitState |
Integer |
Initial electronic state. |

NumParticles |
Integer |
Number of atoms. |

Common parameters: | ||

IMethod |
0 |
First principles dynamics (No NACV). |

(1) |
CASSCF dynamics, with NACV. | |

IRestart |
(0)/1 |
Restart the calculation when set to 1. |

RestartTime |
Real (-100.0) |
Time from which to restart in Checkpoint.txt |

If disabled, use Last_Bundle.txt. | ||

IRndSeed |
Integer (0) |
Initial condition random number seed. |

InitialCond |
('NoSample') |
Read initial conditions from Geometry.dat. |

'Wigner' |
Sample from the Wigner distribution of harmonic | |

normal modes in Frequencies.dat. | ||

'Quasiclassical' |
As above, for the Quasiclassical distribution. | |

'Boltzmann' |
As above, for the Boltzmann distribution. | |

Temperature |
Real (0.0) |
Temperature (Kelvin) of the initial conditions. |

Expert parameters: | ||

InitBright |
Logical (.false.) |
Select optically brightest of InitState |

and IDark as initial state. |
||

InitDark |
Logical (.false.) |
As above, but for darkest state. |

IDark |
Integer (-1) |
See above. |

InitGap |
Real (0.0) |
Select initial ground-excited energy gap |

to within InitGapWidth. |
||

InitGapWidth |
Real (0.0) |
See above. |

IRestartTraj |
Integer array (0) |
Subset of trajectories to restart from. Can |

restart a single dead trajectory. | ||

NumInitBasis |
Integer (1) |
Number of initial coupled basis functions. |

FirstGauss |
Logical (.false.) |
Place the first basis function at the |

molecular origin (that of Geometry.dat), | ||

with zero momentum. | ||

MirrorBasis |
Logical (.false.) |
Mirror the initial basis on another |

electronic state, MirrorState. |
||

MirrorState |
Integer (1) |
See above. |

EnergyAdjust |
Logical (.false.) |
Adjust momenta of mirrored basis (along |

NACV) to match original basis energy. | ||

SharpEnergy |
Logical (.false.) |
Adjust momenta of all initial basis functions |

to match first basis function energy. |

Parameter | Options (Default) | Description |

Required parameters: | ||

TimeStep |
Real |
Simulation timestep. |

SimulationTime |
Real |
Simulation length. |

Common parameters: | ||

ExShift |
Real (0.0) |
Apply a shift of +ExShift to |

diagonals of Hamiltonian to improve | ||

amplitude/phase propagation. Good | ||

choice is average potential energy | ||

of ground and excited states. | ||

CoupTimeStep |
Real (TimeStep/4) |
Timestep to use in regions of large |

nonadiabatic coupling. | ||

Expert parameters: | ||

TimeStepRejection |
Logical (.true.) |
Enables adaptive time-stepping when |

encountering integration problems. | ||

MinTimeStep |
Real (CoupTimeStep/4) |
Minimum timestep to use when |

adaptive time-stepping. | ||

DieOnMinStep |
Logical (.true.) |
Stop calculation if minimum timestep |

is reached. | ||

EnergyStepCons |
Real (0.005) |
Allowed violation of classical energy |

conservation before timestep is | ||

rejected. | ||

NormCons |
Real (0.25) |
Permitted deviation in Norm from |

beginning of simulation. | ||

RejectAllStateFlip |
Logical (.true.) |
Reject a timestep if any two |

electronic states flip. If .false. |
||

then only reject if state is coupled | ||

to occupied state. | ||

OlapThresh |
Real (0.001) |
Threshold overlap between two |

trajectories below which matrix | ||

elements not calculated. | ||

RegThresh |
Real (0.0001) |
Threshold to regularize the overlap |

matrix before inversion. | ||

Constrain |
Logical (.false.) |
Apply geometric contraints? If yes, |

supply Constraints.dat |

Parameter | Options (Default) | Description |

Common parameters: | ||

CSThresh |
Real (0.1) |
Threshold Coupling, above which to spawn. |

PopToSpawn |
Real (0.1) |
Minimum population a trajectory must have |

before it can spawn. | ||

OMax |
Real (0.8) |
Prevent spawning if overlap of spawned |

trajectory with existing basis greater | ||

than Omax. |
||

MaxTraj |
Real (100) |
Maximum number of allowed trajectories. |

Above which, spawning is disabled. | ||

IgnoreState |
Integer (0) |
Stop dynamics of trajectories on IgnoreState |

if not coupled for at least DecoherenceTime. |
||

Choose 1 if only interested in excited states. | ||

MaxEDiff |
Real (0.03) |
Energy gap threshold for calculating |

nonadiabatic couplings, above which, | ||

coupling taken to be zero. | ||

Expert parameters: | ||

DecoherenceTime |
Real (200.0) |
See above. |

SpawnCoupV |
Logical (.false.) |
Use Coup.velocity as criterion for spawning |

rather than Coupling magnitude alone. | ||

EShellOnly |
Logical (.true.) |
Require spawned trajetories to have same |

classical energy as parent by adjusting | ||

momentum along NACV. |

Parameter | Options (Default) | Description |

Common parameters: | ||

zAllText |
Logical (.false.) |
Write all output files? |

zEDatFile |
Logical (.true.) |
Write Energy file? |

zNDatFile |
Logical (.true.) |
Write Population file? |

zTrajFile |
Logical (.false.) |
Write Trajectory files? |

zAmpFile |
Logical (.false.) |
Write Amplitude files? |

zPotEnFile |
Logical (.false.) |
Write Potential Energy files? |

zXYZ |
Logical (.false.) |
Write XYZ Geometry files? |

zCoupFile |
Logical (.false.) |
Write Coupling files? |

zChargeFile |
Logical (.false.) |
Write Charge files? |

zDipoleFile |
Logical (.false.) |
Write Dipole files? |

zTDipoleFile |
Logical (.false.) |
Write Transition Dipole files? |

zQMRRFile |
Logical (.false.) |
Write quadrupole moment files? |

zCIVecFile |
Logical (.false.) |
Write CI Vector files? (Not |

recommended for large CI) | ||

zCorrfile |
Logical (.false.) |
Write Correlation function file? |

zBundMatFile |
Logical (.false.) |
Write Matrices (H, S, etc)? |

WriteMolden |
Logical (.false.) |
Write Molden files? |

MoldenStep |
Integer (200) |
How often (every number of |

timesteps) Molden files are written. | ||

RestartStep |
Integer (4) |
How often (every number of |

timesteps) Restart files are written. | ||

Expert parameters: | ||

NStepToPrint |
Integer (1) |
How often (every number of |

timesteps) output files are written. | ||

WriteEveryStep |
Logical (.true.) |
Write output every timestep, |

including subtimesteps of | ||

adaptive propagation. Overrides | ||

NStepToPrint. |
||

NBonds |
Integer (0) |
Number of bond lengths to |

print. Define IBond below. | ||

IBond(2,NBonds) |
Integer (0) |
List of atom indices that |

are bonded. See NBonds above. | ||

NAngles |
Integer (0) |
Number of bond angles to |

print. Define IAngle below. | ||

IAngle(3,NAngles) |
Integer (0) |
List of atom indices that |

define bond angles. | ||

NDihedrals |
Integer (0) |
Number of dihedral angles to |

print. Define IDihedral below. | ||

IDihedral(4,NDihedrals) |
Integer (0) |
List of atom indices that |

define dihedral angles. | ||

NPyrams |
Integer (0) |
Number of pyramidalization angles |

to print.^{2} Define IPyram below. |
||

IPyram(4,NPyrams) |
Integer (0) |
List of atom indices that |

define pyramidalization angles. |

AIMS recognizes the atoms H, C, N, O, S, F, Cl and assigns appropriate masses and gaussian width parameters for these atoms. If you wish to modify these defaults, or if your system contains other atoms, you can define custom atom types at the end of Control.dat. The format is (in atomic units):

`n`
`AtomName(1) AtomicNumber(1) AtomicMass(1) GaussianWidth(1)`

`AtomName(n) AtomicNumber(n) AtomicMass(n) GaussianWidth(n)`

manual quickstart instguide update basis

molpro@molpro.net 2017-09-24