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CHANGELOG.md

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Changelog

Current version

  • Add inversion in analyze
  • Group vibrational contributions
  • Add more information in nachos_cook and catch correct energy with Gaussian
  • Add Q-Chem, but only for CCMAN2 energies
  • Output version and parameters (as requested by Benoît)
  • Add uncertainties to the output.
  • Switch to pip-tools
  • Go to Github, and use bump2version and GH actions.
  • Add SCS-MP2 and ability to extract data from Gaussian LOG file.
  • Skip the auto procedure for choosing best value in Romberg triangle.
  • Add nachos_peek to look into files.

Version 0.3

  • Upgrade to latest version of qcip_tools (0.5.3.2)
  • Multiple input directories for cooking
  • Add order II pv contributions to second hyperpolarizability ([α²]¹¹, [µβ]¹¹, [µ⁴]¹¹, [α²]²⁰, [α²]⁰², [µβ]²⁰, [µβ]⁰², [µ⁴]²⁰, [µ⁴]⁰², finish #4)
  • Add a frequency limiter to nachos_analyze

Version 0.2

  • In arguments, lists accepts empty elements
  • Separate dalton dal inputs
  • Allow to perform HF and DFT calculation with dalton
  • Allow to contribute pv contributions if only the static properties are available
  • Add order 0 and I pv contributions to second hyperpolarizability ([α²]⁰⁰, [µβ]⁰⁰, [µ²α]¹⁰, [µ²α]⁰¹)
  • Upgrade to latest version of qcip_tools (0.5.3).

Version 0.1.1

  • Bugfix: a too strong assumption on the symmetry of the tensor leads to incorrect values for certain components.
  • Add a changelog.

Version 0.1

First version. All program created and working.

ZPVA available for any property. Pure vibrational contributions available for the polarizability and the first hyperpolarizability.