Issues

• CFOUR/MRCC format support for canonical ccECP pseudopotentials and basis sets

  QMCPACK/pseudopotentiallibrary#126 · Filter by author romanfanta4 opened on Aug 28, 2026

• Request for ORCA formatting of ECP

  QMCPACK/pseudopotentiallibrary#123 · Filter by author mphoff-ac22 opened on Mar 15, 2026
  3

• On generation of ccECP UPF files

  QMCPACK/pseudopotentiallibrary#119 · Filter by author pi246 opened on Sep 12, 2025
  3

• Request for Tl PP

  QMCPACK/pseudopotentiallibrary#116 · Filter by author arshamsam opened on Jul 26, 2025
  3

• Request for "Download all" button on Pseudopotential Library website

  QMCPACK/pseudopotentiallibrary#113 · Filter by author ghost opened on Nov 21, 2024
  2

• xml and upf templates for Y and Nb are missing.

  QMCPACK/pseudopotentiallibrary#112 · Filter by author Hyeondeok-Shin opened on Aug 8, 2024
  1

• Orbital Occupancy Discrepancies in Cu and Ag Pseudopotentials

  QMCPACK/pseudopotentiallibrary#104 · Filter by author romanfanta4 opened on Apr 4, 2024
  3

• Antimony (Sb) pseudo

  QMCPACK/pseudopotentiallibrary#102 · Filter by author gorelov93 opened on Mar 26, 2024
  1

• How do convert a pseudopotential Cu.ccECP.xml in Cu_cpp.casino?

  QMCPACK/pseudopotentiallibrary#93 · Filter by author higinojr opened on Oct 9, 2023
  2

• How to use "aug-cc-pVDZ-eCEPP.dat_Cu" in gaussian input?

  QMCPACK/pseudopotentiallibrary#90 · Filter by author higinojr opened on Apr 5, 2023
  6

• Naming convention error for DFT+U calculations in QE 7.1 for Fe.ccecp-soft.upf

  QMCPACK/pseudopotentiallibrary#89 · Filter by author jptowns opened on Mar 7, 2023
  18

• Incorrect nelec in quantum chemistry-formatted "ccECP-soft" pseudopotentials

  QMCPACK/pseudopotentiallibrary#84 · Filter by author ghost opened on Sep 16, 2022
  2

• Gallium pseudo with 13 valence electrons

  QMCPACK/pseudopotentiallibrary#81 · Filter by author bruneval opened on Jul 19, 2022
  4

• Is the ccECP Br.upf correct?

  QMCPACK/pseudopotentiallibrary#74 · Filter by author zenandrea opened on May 11, 2022
  1

• Cutoff value in H.ccECP.xml

  QMCPACK/pseudopotentiallibrary#70 · Filter by author zenandrea opened on Feb 22, 2022
  5

• XML files and UPF files have different reference states

  QMCPACK/pseudopotentiallibrary#69 · Filter by author camelto2 opened on Dec 3, 2021
  2

• Si He core upf

  QMCPACK/pseudopotentiallibrary#66 · Filter by author JMuff22 opened on Jul 14, 2021
  12

• Update to UPF 2.0?

  QMCPACK/pseudopotentiallibrary#64 · Filter by author mcbennet opened on Apr 16, 2021
  2

• Current ECPs require too high of plane wave cutoff

  QMCPACK/pseudopotentiallibrary#55 · Filter by author lshulen opened on Nov 21, 2019
  1

• Order of items for an ECP

  QMCPACK/pseudopotentiallibrary#49 · Filter by author aannabe opened on Jun 5, 2019
  2

• Backing out of viewing ECP or basis file

  QMCPACK/pseudopotentiallibrary#36 · Filter by author mcbennet opened on Sep 16, 2018

• Multiple sources in a single recipe

  question
  QMCPACK/pseudopotentiallibrary#20 · Filter by author mcbennet opened on May 2, 2018
  5

• Which pseudopotential formats are most useful and should be standardized?

  enhancementquestion
  QMCPACK/pseudopotentiallibrary#18 · Filter by author prckent opened on Feb 28, 2018
  4