How can I prepare coordinates for a molecule and analyze GAMESS output?
For small molecules, Z-matrix can be prepared using the standard concepts. MOLDEN or similar visualization packages can be used to prepare the coordinates of the molecules for computation. For the details of generation of input preparation using MOLDEN click here . GAMESS requires an input file in the prescribed format which contains the keywords which specifies type of calculation and coordinates of your molecule. GAMESS can run on Windows machines, MacIntoshes, Unix/Linux platforms.
Related Questions
- I have a small molecule which already has the 3D coordinates defined. How can I load the molecule and not optimize it so as to preserve the assigned 3D coordinates?
- How can I prepare coordinates for a molecule and analyze GAMESS output?
- How can I adjust a molecule or fragment to have ideal coordinates?
