This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2DIR, 2DES, 2DSFG, and F-2DES).
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Add six component the transition polarisability #44
Is your feature request related to a problem? Please describe.
We need to have all six components of the transition polarisability available for the NISE program. The translate program cannot convert the six component version, but only the older diagonal part. We like the program to read and write the six component version.
Describe the solution you'd like
The translate read and write functions for transition polarisabilities should be changed.
Describe alternatives you've considered
None
Additional context
SFG, Raman and 2DIRRaman (all using the transition polarisability) are now available in NISE.
Is your feature request related to a problem? Please describe. We need to have all six components of the transition polarisability available for the NISE program. The translate program cannot convert the six component version, but only the older diagonal part. We like the program to read and write the six component version.
Describe the solution you'd like The translate read and write functions for transition polarisabilities should be changed.
Describe alternatives you've considered None
Additional context SFG, Raman and 2DIRRaman (all using the transition polarisability) are now available in NISE.