| DYNPOL | ||
|---|---|---|
|
Appendix A. Keyword Reference |  |
| DYNPOL | ||
|---|---|---|
|
|
Appendix A. Keyword Reference | |
DYNPOL — Dynamic Polarizability
DYNPOL
DYNPOL=nProduces output for the dynamic polarizability method for computed the polarizability of CI excited states. See Chapter 11, Configuration Interaction for a more complete discussion of AMPAC’s CI capability.
Calculate the dynamic (frequency-dependent) polarizability tensor for the primary eigenstate using a “Sum-Over-States” (SOS) method involving all CI eigenstates that can be calculated from the CI matrix which have the same spin multiplicity as the primary CI eigenstate. Tensor values are written to the AMPAC output file for external electric field frequencies ranging from 0.00 eV to either 4.00 eV or the first allowed transition energy, whichever is greater, in increments of 0.10 eV.
nCalculate the dynamic (frequency-dependent) polarizability tensor for the primary eigenstate using a “Sum-Over-States” method involving all CI eigenstates that can be calculated from the CI matrix which have the same spin multiplicity as the primary CI eigenstate. Tensor values are written to the AMPAC output file for external electric field frequencies ranging from 0.00 eV to n × 0.1 eV, in increments of 0.10 eV.
 |
Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
|
|
 |
|
| DOUBLET |  |
EF |