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
makedb input_file

Input File Keywords

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