Search results

pyxtp is not a python3 package

Status: Open.

#1179 In votca/votca;

· pmadhikar opened on Jul 5, 2025

implementing the CheckDegeneracy for open-shell systems (dftcoupling.cc orbitals.cc)

Status: Open.

#1171 In votca/votca;

· hx-zhao opened on Feb 5, 2025

Aux-AO matrix elements of the MM reaction field

enhancement

Status: Open.

#1079 In votca/votca;

· baumeier opened on Jul 20, 2023

COHSEX approximation in GW

enhancement

Status: Open.

#1078 In votca/votca;

· baumeier opened on Jul 20, 2023

Filling Theory section of XTP manual for Website

Status: Open.

#1035 In votca/votca;

· baumeier opened on Jan 31, 2023

Use a cut-off to automatically select atoms in QM for QMMM

xtp

Status: Open.

#1010 In votca/votca;

· sundaramvivek10 opened on Dec 6, 2022

[xtp] Implementation of ER Localized Diabatization

xtp

Status: Open.

#835 In votca/votca;

· gtirimbo opened on Dec 18, 2020

[xtp] QPsolver for CDA and grid inefficiency

xtp

Status: Open.

#833 In votca/votca;

· baumeier opened on Sep 8, 2020

[xtp-tutorials] Improve the tutorials

xtp-tutorials

Status: Open.

#851 In votca/votca;

· felipeZ opened on Jul 15, 2020

[xtp] Total EXX energy calculation

xtp

Status: Open.

#831 In votca/votca;

· baumeier opened on Jul 9, 2020

[xtp] Useful error messages for elements that are not found in maps

xtp

Status: Open.

#829 In votca/votca;

· baumeier opened on Jun 13, 2020

[xtp-tutorials] There is not state.hdf5 file in the GROMACS/KMC_Methane

xtp-tutorials

Status: Open.

#850 In votca/votca;

· felipeZ opened on May 13, 2020