Release of TheoDORE 2.2

Version 2.2 of the TheoDORE wavefunction analysis package is available. Download the current version below.

New features of TheoDORE 2.2:

  • Support for spin-unrestricted calculations (by Sebastian Mai) – currently only tested for ORCA
  • Substituent-induced electron localization (SIEL) as described in Chem. Sci. 2020, 10.1039/D0SC01684E
TheoDORE – Download

Download the newest release of the TheoDORE wavefunction analysis program – TheoDORE 2.2

Size: 12 MB
Version: 2.2
Published: June 3, 2020

Full release notes:

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The Columbus program system

Columbus is a collection of programs for high-level ab initio electronic structure computations. Through the use of multireference methods even highly challenging systems such as excited states and open-shell molecules are accessible. The availability of gradients and nonadiabatic coupling vectors allows for photodynamics simulations describing ultrafast internal conversion processes. The capabilities of Columbus have been showcased in a recent paper: The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry that just appeared in J. Chem. Phys. as part of a themed collection Electronic Structure Software.

A new release of the programm package, available to registered users, has been made available on the distribution page.

Release of TheoDORE 2.1

Version 2.1 of the TheoDORE wavefunction analysis package is available. To download the current version, please scroll down.

New features of TheoDORE 2.1:

TheoDORE – Download

Download the newest release of the TheoDORE wavefunction analysis program – TheoDORE 2.2

Size: 12 MB
Version: 2.2
Published: June 3, 2020

Full release notes:

Continue reading