Testdata

TESTDATA.DAT, supplied with MOPAC 6.00, is a single large job consisting of several small systems, which are run one after the other. In order, the calculations run are:

1. A FORCE calculation on formaldehyde. The extra keywords at the start are to be used later when TESTDATA.DAT acts as a SETUP file. This unusual usage of a data set was made necessary by the need to ensure that a SETUP file existed. If the first two lines are removed, the data set used in the example given below is generated.

2. The vibrational frequencies of a highly excited dication of methane are calculated. A non-degenerate state was selected in order to preserve tetrahedral symmetry (to avoid the Jahn-Teller effects).

3. Illustration of the use of the & in the keyword line, and of the new optional definition of atoms 2 and 3

4. Illustration of Gaussian Z-matrix input.

5. An example of Eigenvector Following, to locate a transition state.

6. Use of SETUP. Normally, SETUP would point to a special file which would contain keywords only. Here, the only file we can guarantee exists, is the file being run, so that is the one used.

7. Example of labelling atoms.

8. This part of the test writes the density matrix to disk, for later use.

9. A simple calculation on water.

10. The previous, optimized, geometry is to be used to start this calculation.

11. The density matrix written out earlier is now used as input to start an SCF.

This example is taken from the first data-file in TESTDATA.DAT, and illustrates the working of a FORCE calculation.