Search found 2 matches
- Tue Jan 16, 2018 10:52 am
- Forum: Link to other codes
- Topic: Calculation of energy of diatomic molecules
- Replies: 0
- Views: 2470
Calculation of energy of diatomic molecules
My version of ABINIT is 6.12.3. I have calculated the dependences of energy from distance between two atoms for different diatomic molecules: H2, O2, N2, I2, IN…etc. It turns out that found atomisation energy are too high almost for all molecules and PP. Maybe I do something wrong? Do they exist - P...
- Wed Jun 08, 2016 10:53 pm
- Forum: Ground state
- Topic: reaction rate constants
- Replies: 0
- Views: 2498
reaction rate constants
Is it possible to calculate rate constants of chemical reactions in ABINIT?