Exckel 0.5.2.0

This REALLY fixes the ORCA bug, which was not only due to counting, but also due to how Exckel parsed the spin for the CIS determinants

Exckel 0.5.1.0

This fixes the index error in ORCA outputs, as ORCA starts indexing orbitals from 0.

Exckel 0.5.0.0

Adds the ability to handle ORCA output for TDA/TDDFT.

Exckel 0.4.0.0

This release splits Exckel into two modes, so the call becomes now exckel tabulate|exckel --arguments, where tabulate is a new mode purely tabulating data in word documents, while exckel as mode gives all the normal options for analysing excited state informations.

Exckel 0.3.1.0

This version of Exckel adds the --renumberstates switch. This allows to renumber states in unrestricted calculations, where some states were of wrong multiplicity. It is not breaking backwards compatibility of the CLI and old files can be reused, as all state specific files remain with the labels of the states as printed by the QC software instead of the renumbered versions.

In the backend the list of labeled images has been ported to Data.Map.

Exckel 0.3.0.3

On one run execution, the cube plotter was potentially missing cubes, that are available.

Exckel 0.3.0.2

Fixing bug for natural orbitals in MRCC ADC(2) analysis when orbitals and CDDs are calculated in a single run.

Exckel 0.3.0.1

Increase printing precision in spectra, which causes problems with convoluted spectra at very low oscillator strengths otherwise.

Exckel 0.3.0.0

• Support for state specific natural orbitals (these are not natural transition orbitals), as needed for MRCC reduced cost ADC(2) calculations.
• MRCC reduced cost ADC(2) calculations
• rework of the CLI (backend)

0.2.0.0

Exckel can now calculate CDDs by itself (neglecting cross terms), extending its functionality to quantum chemistry software, that MultiWFN can not handle.

• NWChem support added
• CDDs can now be calculated in parallel using REPA
• specific (also dark) states can be selected manually