.. index::
single: Program; MULA
single: MULA
.. _sec\:mula:
:program:`Mula` |extramark|
===========================
.. warning::
This program is not available in |openmolcas|
.. only:: html
.. contents::
:local:
:backlinks: none
.. xmldoc:: %%Description:
This program computes intensities of vibrational
transitions between electronic states.
The :program:`MULA` calculates intensities of vibrational
transitions between electronic states.
.. index::
pair: Dependencies; MULA
.. _sec\:mula_dependencies:
Dependencies
------------
The :program:`MULA` program may need one or more UNSYM files produced
by the :program:`MCLR` program, depending on input options.
.. index::
pair: Files; MULA
.. _sec\:mula_files:
Files
-----
Input files
...........
.. class:: filelist
:file:`UNSYM`
Output file from the :program:`MCLR` program.
Output files
............
.. class:: filelist
:file:`plot.intensity`
Contains data for plotting an artificial spectrum.
.. index::
pair: Input; MULA
.. _sec\:mula_input:
Input
-----
The input for :program:`MULA` begins after the program name: ::
&MULA
There are no compulsory keyword.
.. index::
pair: Keywords; MULA
Keywords
........
.. class:: keywordlist
:kword:`TITLe`
Followed by a single line, the title of the calculation.
.. xmldoc:: %%Keyword: TITLe
A single title line follows.
:kword:`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.
.. xmldoc:: %%Keyword: FORCe
A force field will be given as input (or read from file).
:kword:`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".
.. xmldoc:: %%Keyword: ATOMs
Followed by one line with an atom label for each individual atom
in the molecule. A label consists of element name followed by a
numeric label, optionally followed by a nuclear mass.0
:kword:`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".
.. xmldoc:: %%Keyword: INTErnal
Followed by lines of the form e.g. 'BOND C11 Br3', i.e. coordinate type
and atom labels, Other choices are 'ANGLE a b c', 'TORSION a b c d'
and 'OUTOFPL a b c d', where a--d are atom labels.
:kword:`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".
.. xmldoc:: %%Keyword: MODEs
Selection of modes to be used in the intensity calculation.
:kword:`MXLEvels`
Followed by one line with
the maximum number of excitations in each of the two states.
.. xmldoc:: %%Keyword: MXLEvels
Followed by one line with max excitation level in the two states.
:kword:`VARIational`
If this keyword is included, a variational calculation will be made,
instead of using the default double harmonic approximation.
.. xmldoc:: %%Keyword: VARIational
Make a variational calculation, nor harmonic approximation.
:kword:`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.
.. xmldoc:: %%Keyword: TRANsitions
Followed by the word FIRST, then a line with a list of
the number of phonons to be distributed among the modes,
for the first state, then similarly for second state.
:kword:`ENERgies`
The electronic :math:`T_0` energies of the two states, each value is followed by
either "eV" or "au".
.. xmldoc:: %%Keyword: ENERgies
The electronic T_0 energies of the two states, each value
followed by "eV" or "au".
:kword:`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 (:math:`x,y,z`). For the INTERNAL
case, each line defines an internal coordinate in the same way as for
keyword INTERNAL, and the value.
.. xmldoc:: %%Keyword: GEOMetry
Geometry input follows. Next line is FILE, CARTESIAN, or INTERNAL.
Followed by FIRST, then coordinates, then SECOND, then coordinates.
Format: See User's Guide.
:kword:`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.
.. xmldoc:: %%Keyword: MXORder
Next line is 0 for constant transition dipol, 1 for linear function.
:kword:`OSCStr`
If this keyword is included, the oscillator strength, instead of the
intensity, of the transitions will calculated.
.. xmldoc:: %%Keyword: OSCStr
Print oscillator strengths rather than intensities.
:kword:`BROAdplot`
Gives the peaks in the spectrum plot an artificial halfwidth. The default
lifetime is :math:`130\cdot 10^{-15}` s but this can be changed with keyword
LIFEtime followd by the value.
.. xmldoc:: %%Keyword: BROAdplot
Enter life time (sec) to be used for lifetime broadening of
artificial spectrum.
:kword:`NANOmeters`
If this keyword is included, the plot file will be in nanometers.
Default is in eV.
.. xmldoc:: %%Keyword: NANOmeters
If this keyword is included, the plot file will be in nanometers.
Default is in eV.
:kword:`CM-1`
If this keyword is included, the plot file will be in
cm\ :math:`^{-1}`. Default is in eV.
.. xmldoc:: %%Keyword: CM-1
If this keyword is included, the plot file will be in cm^-1.
Default is in eV.
:kword:`PLOT`
Enter the limits (in eV, cm\ :math:`^{-1}`, or in nm) for the plot file.
.. xmldoc:: %%Keyword: PLOT
Enter the limits (in eV, cm^-1, or in nm) for the plot file.
:kword:`VIBWrite`
If this keyword is included, the vibrational levels of the two states will
be printed in the output.
.. xmldoc:: %%Keyword: VIBWrite
Print vibrational levels in the output.
:kword:`VIBPlot`
Two files, plot.modes1 and plot.modes2, will be generated, with pictures of
the normal vibrational modes of the two electronic states.
.. xmldoc:: %%Keyword: VIBPlot
Generate files plot.modes1 and plot.modes2 picturing normal modes.
:kword:`HUGElog`
This keyword will give a much more detailed output file.
.. xmldoc:: %%Keyword: HUGElog
Much more detailed output.
.. :kword:`EXPANSION`
This keyword indicates that the calculation will be aborted after
the calculation of the expansion point.
:kword:`SCALe`
Scales the Hessians, by multiplying with the scale factors following this keyword.
.. xmldoc:: %%Keyword: SCALe
Enter scale factors that will multiply the Hessians.
:kword:`DIPOles`
Transition dipole data. If MXORDER=0 (see above), there follows a single line
with :math:`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.
.. xmldoc:: %%Keyword: DIPOles
Transition dipole data follows. A single line with x,y,z components,
if MAXORDER=0. Else additional lines with gradient values.
:kword:`NONLinear`
Specifies non-linear variable substitutions to be used in the definition of
potential surfaces.
.. xmldoc:: %%Keyword: NONLinear
Specifies non-linear variable substitutions in definition of potential functions.
:kword:`POLYnomial`
Gives the different terms to be included in the fit of the polynomial
to the energy data.
.. xmldoc:: %%Keyword: POLYnomial
Specifies which polynomial terms that are used in modeling potential functions.
:kword:`DATA`
Potential energy surface data.
.. xmldoc:: %%Keyword: DATA
Grid data follows. See manual for format.
Input example
.............
::
&MULA
Title
Water molecule
Atoms
O1
H2
H3
End Atoms
Internal Coordinates
Bond O1 H2
Bond O1 H3
Angle H3 O1 H2
End Internal Coordinates
MxLevels
0 3
Energies
First
0.0 eV
Second
3.78 eV
Geometry
Cartesian
First
O1 0.0000000000 0.0000000000 -0.5000000000
H2 1.6000000000 0.0000000000 1.1000000000
H3 -1.6000000000 0.0000000000 1.1000000000
End
Second
O1 0.0000000000 0.0000000000 -0.4500000000
H2 1.7000000000 0.0000000000 1.0000000000
H3 -1.7000000000 0.0000000000 1.0000000000
End
ForceField
First state
Internal
0.55 0.07 0.01
0.07 0.55 0.01
0.01 0.01 0.35
Second state
Internal
0.50 0.03 0.01
0.03 0.50 0.01
0.01 0.01 0.25
DIPOles
0.20 0.20 1.20
BroadPlot
LifeTime
10.0E-15
NANO
PlotWindow
260 305
End of input
::
&MULA
TITLe
Benzene
ATOMs
C1
C2
C3
C4
C5
C6
H1
H2
H3
H4
H5
H6
End of Atoms
GEOMetry
file
INTERNAL COORDINATES
Bond C1 C3
Bond C3 C5
Bond C5 C2
Bond C2 C6
Bond C6 C4
Bond C1 H1
Bond C2 H2
Bond C3 H3
Bond C4 H4
Bond C5 H5
Bond C6 H6
Angle C1 C3 C5
Angle C3 C5 C2
Angle C5 C2 C6
Angle C2 C6 C4
Angle H1 C1 C4
Angle H2 C2 C5
Angle H3 C3 C1
Angle H4 C4 C6
Angle H5 C5 C3
Angle H6 C6 C2
Torsion C1 C3 C5 C2
Torsion C3 C5 C2 C6
Torsion C5 C2 C6 C4
Torsion H1 C1 C4 C6
Torsion H2 C2 C5 C3
Torsion H3 C3 C1 C4
Torsion H4 C4 C6 C2
Torsion H5 C5 C3 C1
Torsion H6 C6 C2 C5
END INTERNAL COORDINATES
VIBPLOT
cyclic 4 1
ENERGIES
First
0.0 eV
Second
4.51 eV
MODES
14 30 5 6 26 27 22 23 16 17 1 2 9 10
END
MXLE - MAXIMUM LEVEL of excitation (ground state - excited state)
2 2
MXOR - MAXIMUM ORDER in transition dipole.
1
OscStr
Transitions
First
0
Second
0 1 2
FORCEFIELD
First
file
Second
file
DIPOLES
file