Floating s- and p-type Gaussian Orbitals
The advantages of including a small number of p-type gaussian functions in a floating spherical gaussian orbital calculation are pointed out and illustrated by calculations on molecules which previously have proved to be troublesome. These include molecules such as F2 with multiple lone pairs and C2...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Published: |
Elsevier
1975
|
| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/324/ |