The code can be used to calculate chemcical reactivity descriptors from HOMO and LUMO values. Conversion of HE to eV can also be performed.
Calculate chemical descriptors from GAMESS HOMO and LUMO energy
- The code can be used to calculate chemcical reactivity descriptors from HOMO and LUMO values.
- Conversion of HE to eV can also be performed.
- Chemical desciptors available include
1. HOMO (eV)
2. LUMO (eV)
3. Ionisation potential(IP) (eV)
4. Electron Affinity (EA) (eV)
5. Energy Gap (EG) (eV)
6. Electronegativity (EN) (eV)
7. Chemical Softness (CS) (eV)
8. Chemical potential (CP) (eV)
9. Chemical Hardness (CH) (eV)
10. Electrophilicity index (EI) (eV)