| Re: How to specify contracted basis ( No.1 )|
- Date: 2012/03/10 09:18
- Name: Larry Fried <email@example.com>
- After studying the documentation, the code, and the output here is my understanding of this issue. The contraction coefficients specified with <Contraction.coefficients1 ... Contraction coefficients1> are not actually read by openmx. The contraction coefficients appear to be present as documentation for how the psuedo-atomic orbital contraction was generated. In the orbital optimization method, the psuedo-atomic orbitals specified by <psedo.atomic.orbitals.L=0 are contractions up to the maximum multiplicity specified in the orbital optimization input. For instance, if C5.0-s4>1p4>1 is specified in orbital optimization, then the lowest energy state of L=0 and L=1 are stored as contractions in the PAO file. The other orbitals listed (higher energy states of L=0, L=1, all states of L=2, L=3) are primitive pseudo-atomic orbitals and are not contracted. Apparently, these are present to give the user the flexibility to augment the optimized contracted orbitals if desired. If the user wants to experiment with primitive pseudo-atomic orbitals, they need to be generated by the user, since not all primitive orbitals are present in the PAO file.
If anyone has any further tips, I would appreciate your input.