CamCASP/ToDo

CamCASP => To-Do list

CamCASP -- To Do

1. Set up patch system for handling updates.
2. Make tests automatic using James' test code.
3. Take examples of energy scans etc. I have on my iLiad and put them here on the Wiki (and, eventually, in the User's Guide.
4. Calculate perturbation matrix - currently in polarizability.f90 - in integrals.f90. At present it still uses Cartesian GTOs.
5. Reduce the time the code spends in disk I/O.
6. Reduce memory usage in the code (esp. DF objects).
7. User's Guide: It's not up-to-date, nor does it contain helpful information about more complex calculations!
8. The basis set parameters in parameter.f90 and gamint.F are not linked, but they should be.
9. Get Energy-Scan to read the grid directly from the energy.dat or overlap.dat files. It can read these files, but doesn't use the grid information for another scan.
10. Make Overlap-Module flexible enough to skip dimer configurations for which the energy fields are zero or '----'.
11. Allow the number of MOs to be less than the basis size. This is essential when linear dependencies (at the SCF stage) require some MOs to be deleted. At present, we force all MOs to be retained, but this cannot work for large molecules, in fact, it doesn't work for benzene with the d-aug-cc-pVTZ basis. URGENT
12. Van der Waals radii. Here's a comment from Anthony:

There is another issue that needs thinking about. The van der Waals radii are hard-wired into camcasp,
but they're not always appropriate -- particularly for hydrogen-bonded H, where a value of zero is more
appropriate. At present a random grid doesn't sample the hydrogen-bonded region properly. Orient deals
with this by associating the radius with an atom type, and assigning a type to each atom. Camcasp could
do something similar, taking the type from the atomic number by default but allowing a different type to
be specified. Or maybe you can think of another way of handling it.