manual   quickstart   instguide   update   basis

Next: 66.2.3 Analysis of databases Up: 66.2 Databases Previous: 66.2.1 Description and specification   Contents   Index   PDF

66.2.2 Computation of new database data

The script clone takes an existing database, for which the file name should be provided as an argument, and generates a set of MOLPRO jobs that will run the same method on each of the molecules, with the end result that a new database is created. If the database master file is the only one in the directory that declares itself to belong to the molpro-database schema, then you can just give the directory name as the argument to this and other scripts instead. In addition, if the database master file has the suffix .xml, the suffix does not need to be specified. For the above example, this could be
cd Molpro  # assuming below that we are in Molpro source tree, but works from anywhere
bin/molpro --database clone \
 database/sets/examples/reactions
This will create a new directory reactions.d with the following contents.
original/          reactions.xml      runall/
procedures.molpro  run/

reactions.d/original:
co.xml      h2co.xml    h2o.xml     o.xml
h2.xml      h2cots.xml  h2o2.xml    o2.xml

reactions.d/run:
co.molpro      h2co.molpro    h2o.molpro     o.molpro
h2.molpro      h2cots.molpro  h2o2.molpro    o2.molpro

reactions.d/runall:
reactions.molpro

The file procedures.molpro contains a procedure that will be run on every molecule, and it should be edited to use the desired methods. Then the calculations can be run, either via each of the individual MOLPRO input files in run/, or the single input file reactions.molpro in the directory runall. Once these jobs have completed, then the directory contains a complete database with the original reaction scheme but new data.



Next: 66.2.3 Analysis of databases Up: 66.2 Databases Previous: 66.2.1 Description and specification   Contents   Index   PDF

manual   quickstart   instguide   update   basis

molpro@molpro.net 2018-04-20