|TITLe||Followed by a single line, the title of the calculation.
|FORCe||A force field will be given as input (or read from file), defining two
oscillators for which individual vibrational levels and transition
data will be computed.
|ATOMs||Followed by one line for each individual atom in the molecule.
On each line is the label of the atom, consisting of an element symbol
followed by a number. After the label, separated by one or more blanks,
one can optionally give a mass number; else, a standard mass taken from
the file data/atomic.data.
After these lines is one single line with the keyword "END of atoms".
|INTErnal||Specification of which internal coordinates that are to be used in the
calculation. Each subsequent line has the form 'BOND a b'
or 'ANGLE a b c' or
or 'TORSION a b c d' or
or 'OUTOFPL a b c d', for bond distances,
valence angles, torsions (e.g. dihedral angles), and out-of-plane angles.
Here, a...d stand for atom labels.
After these lines follows one line with the keyword "END of internal".
|MODEs||Selection of modes to be used in the intensity calculation. This is
followed by a list of numbers, enumerating the vibrational modes to use.
The modes are numbered sequentially in order of vibrational frequency.
After this list follows one line with the keyword "END of modes".
|MXLEvels||Followed by one line with
the maximum number of excitations in each of the two states.
|VARIational||If this keyword is included, a variational calculation will be made,
instead of using the default double harmonic approximation.
|TRANsitions||Indicates the excitations to be printed in the output.
Followed by the word FIRST on one line, then a list of numbers which
are the number of phonons - the excitation level - to be distributed
among the modes, defining the vibrational states of the first
potential function (force field). Then similarly, after a line with
the word SECOND, a list of excitation levels for the second state.
|ENERgies||The electronic T0 energies of the two states, each value is followed by
either "eV" or "au".
|GEOMetry||Geometry input. Followed by keywords FILE, CARTESIAN, or INTERNAL.
If FILE, the geometry input is taken from UNSYM1 and UNSYM2.
If CARTESIAN or INTERNAL, two sections follow, one headed by a line
with the word FIRST, the other with the word SECOND. For the CARTESIAN
case, the following lines list the atoms and coordinates. On each line
is an atom label, and the three coordinates (x,y,z). For the INTERNAL
case, each line defines an internal coordinate in the same way as for
keyword INTERNAL, and the value.
|MXORder||Maximum order of transition dipole expansion. Next line is 0, if the
transition dipole is constant, 1 if it is a linear function, etc.
|OSCStr||If this keyword is included, the oscillator strength, instead of the
intensity, of the transitions will calculated.
|BROAdplot||Gives the peaks in the spectrum plot an artificial halfwidth. The default
s but this can be changed with keyword
LIFEtime followd by the value.
|NANOmeters||If this keyword is included, the plot file will be in nanometers.
Default is in eV.
|CM-1||If this keyword is included, the plot file will be in
cm-1. Default is in eV.
|PLOT||Enter the limits (in eV, cm-1, or in nm) for the plot file.
|VIBWrite||If this keyword is included, the vibrational levels of the two states will
be printed in the output.
|VIBPlot||Two files, plot.modes1 and plot.modes2, will be generated, with pictures of
the normal vibrational modes of the two electronic states.
|HUGElog||This keyword will give a much more detailed output file.
|SCALe||Scales the Hessians, by multiplying with the scale factors following this keyword.
|DIPOles||Transition dipole data. If MXORDER=0 (see above), there follows a single line
with x,y,z components of the transition dipole moment. If MXORDER=1 there
are an additional line for each cartesian coordinate of each atom, with the
derivative of the transition dipole moment w.r.t. that nuclear coordinate.
|NONLinear||Specifies non-linear variable substitutions to be used in the definition of
|POLYnomial||Gives the different terms to be included in the fit of the polynomial
to the energy data.
|DATA||Potential energy surface data.