MAKEDB is a program
that, like VCTRANS, reads a set of QC files and
writes a database. In this case, the database is in the SQLite format
used in a diect dynamics calculation.
The QC files need to contain what is required for
a direct dynamics run - usually energies, gradients, derivative
couplings and MO coefficients.
Data from the files can be added to an existing DB.
If a new DB is being created, then the first file read also needs to
have the Hessians.
After running makedb, a Quantics rediabatisation run will be needed
to complete the DB and make it ready for use.
The MAKEDB program requires an input file to
specify options and files to be read.
To run the program type
Defining the System: Required Keywords |
Keyword |
Description |
nmodes = I |
No. of normal modes in the system |
nstates = I |
No. of states in the system |
abinitiotype = S |
String with the QC chemistry type |
energy0 = R |
Zero fo energy in au. |
order = I |
Look for information up to order I. |
nbasis = I |
No. of basis functions. |
Defining the System: Optional Keywords |
Keyword |
Description |
nact |
look for derivative couplings |
mocoeffs |
look for MO coefficients |
db_point_group = S |
S defines the point group. |
datadir = S |
Look in directory S for the data files. |
A reference geometry is needed. This is usually the FC geometry and must be
contained between keywords
reference
At1 X1 Y1 Z1
At2 X2 Y2 Z2
...
end-reference
Files to be read are defined either directly
files
file1.out
file2.out
...
end-files
Or in datasets
datasets
set1.set
set2.set
...
end-datasets
where each set contains a list of files. E.g. set1.set reads
file1.out
file2.out
...
end-files