- AUrora Home
- College of Sciences and Mathematics
- Chemistry & Biochemistry
- Browsing Chemistry & Biochemistry by Author
Browsing Chemistry & Biochemistry by Author "Vazquez-Mayagoitia, Alvaro"
Now showing items 1-1 of 1
- Sort by:
- title
- issue date
- submit date
- Order:
- ascending
- descending
- Results:
- 5
- 10
- 20
- 40
- 60
- 80
- 100
Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers
Beste, Ariana; Vazquez-Mayagoitia, Alvaro; Ortiz, J. V.; Ortiz, Joseph V. (2020-01-16)
A direct method (D-ΔMBPT(2)) to calculate second-order ionization potentials (IPs), electron affinities (EAs), and excitation energies is developed. The ΔMBPT(2) method is defined as the correlated extension of the ΔHF ...