analysis
Perform the molecular orbital analysis of the g-tensor.
- Input block
Short variant
analysis:
[analyze]
Extended variant
analysis:
analyze: [analyze]
sort: [Boolean]
occ-threshold: [real]
energy-degeneracy: [real]
output-digits: [integer]
analysis:
analyze : none
sort : True
occ-threshold : 0.1
energy-degeneracy : 1.0e-8
output-digits : 5
analysis:
analyze : MO
sort : False
occ-threshold : 0.01
Latest Publications
Relativistic attosecond time-resolved XAS in ReSpect (J.Phys.Chem.Lett)
February 9, 2023
Accurate XAS spectra with new (e)amfX2C Hamiltonians (J.Phys.Chem.A)
January 17, 2023
Useful Links
Our Contacts
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu