- #1
Modey3
- 135
- 1
Hello,
Haven't been here in a while. Does the Linear Combination of Atomic Orbitals (LCAO) method of developing a basis set imply tight-binding ? Is there a way of using this basis set for not so tigtly bound (there is appreciable overlap) atomic orbitals and still maintain orthagonality between the atomic orbitals, which is required for a basis set representing the lattice wavefuntion ? I'm leaning towards no, but maybe somebody else has other information.
Best Regards
Modey3
Haven't been here in a while. Does the Linear Combination of Atomic Orbitals (LCAO) method of developing a basis set imply tight-binding ? Is there a way of using this basis set for not so tigtly bound (there is appreciable overlap) atomic orbitals and still maintain orthagonality between the atomic orbitals, which is required for a basis set representing the lattice wavefuntion ? I'm leaning towards no, but maybe somebody else has other information.
Best Regards
Modey3