All,
We have several branched polymers (consisting of repeating units) of different levels of complexity. The branching increases exponentially with its so called "generation".
We have drawn the structures in HyperChem. Now, it is extremely difficult/almost impossible to optimize the geometry of the molecules of higher "generation" using DFT or Hartree-Fock (6-31g) in our infrastructure (we have 4 cores for Gaussian right now). The lower generation molecules have been optimized successfully with HF (6-31g) quadratically convergent SCF. My questions are:-
1) How much scientifically correct it is to use the semi-empirical methods (like PM6) to optimize the larger molecules?
2) We have been using Quadratically convergent SCF for lower generations also (which are larger than normal biochemical ligands, e.g. methotrexate etc). Is it scientifically unacceptable to use QC for that?
Will be more than happy to hear from you.
- Badges
- Science topic
- Similar topics
- Chemistry
- Pharmacology
- Pharmaceuticals
- Drugs