Issues

• CASPT2 NACME calculation with frozen virtual orbitals

  qsimulate-open/bagel#296 · Filter by author illes-gergo opened on Aug 19, 2026

• QM/MM optimization with BAGEL and Tinker

  qsimulate-open/bagel#294 · Filter by author Mairon1999 opened on Nov 10, 2025
  2

• Request for QM/MM Example Input with Tinker in BAGEL

  qsimulate-open/bagel#293 · Filter by author ereshki9al-boop opened on Aug 20, 2025
  2

• Molecule explodes upon S1 geometry optimization

  qsimulate-open/bagel#291 · Filter by author TdeJ opened on May 26, 2025
  3

• Write Fock matrix and ERIs in sepearte files

  qsimulate-open/bagel#288 · Filter by author Physfock opened on Nov 23, 2024

• CASSCF

  qsimulate-open/bagel#287 · Filter by author Physfock opened on Oct 31, 2024

• Qustion about NEVPT2 calculation for open shell systems to obtain excited states

  qsimulate-open/bagel#286 · Filter by author Yasto55 opened on Aug 2, 2024

• NBO analysis using CASPT2 electron density from BAGEL?

  qsimulate-open/bagel#281 · Filter by author EvGeGr opened on Mar 19, 2024

• Failing of a test from TestSuite

  qsimulate-open/bagel#276 · Filter by author EvGeGr opened on Feb 9, 2024

• custom engine of geomeTRIC to work with BAGEL for constrained optimization ？

  qsimulate-open/bagel#268 · Filter by author ABQTrap opened on Apr 14, 2023
  4

• Problems when using CASPT2 method

  qsimulate-open/bagel#265 · Filter by author meng1027-wang opened on Feb 27, 2023

• problem in NACME calculation using CASPT2 method

  qsimulate-open/bagel#264 · Filter by author Piju123 opened on Feb 10, 2023
  1

• Error encountered when compiling (undefined reference to bagel::Matrix1e ...)

  qsimulate-open/bagel#263 · Filter by author kalinitejxu opened on Dec 12, 2022

• explicitbond error during excited state optimization

  qsimulate-open/bagel#262 · Filter by author saumik-psi opened on Nov 29, 2022

• poor performance with AMD Threadripper 3970x

  qsimulate-open/bagel#261 · Filter by author craldaz opened on Nov 17, 2022
  1

• CASSCF calculation on large system

  qsimulate-open/bagel#260 · Filter by author similt opened on Nov 16, 2022
  10

• Errors in load_ref

  qsimulate-open/bagel#259 · Filter by author Lewis-Hutton1 opened on Nov 14, 2022
  2

• Problems compilling BAGEL using Boost 1.79.0

  qsimulate-open/bagel#258 · Filter by author rdguerrerom opened on Sep 26, 2022
  1

• A memory problem with ecp basis sets

  qsimulate-open/bagel#256 · Filter by author FreemanTheMaverick opened on Aug 17, 2022
  1

• Natural orbitals for RAS-CI calculation?

  qsimulate-open/bagel#247 · Filter by author duykhoidang opened on Jun 14, 2022
  1

• Another problem in CASPT2 gradient

  qsimulate-open/bagel#243 · Filter by author FreemanTheMaverick opened on Apr 29, 2022
  2

• Testcase he3_svp_asd-dmrg fails with MPICH 4.0.1

  qsimulate-open/bagel#242 · Filter by author mbanck opened on Apr 3, 2022
  5

• Issues compiling BAGEL in Fedora

  qsimulate-open/bagel#228 · Filter by author susilehtola opened on Jun 23, 2021
  2

• Linear molecule optimization

  qsimulate-open/bagel#215 · Filter by author valievrashid opened on Nov 13, 2020
  2

• spin-orbit coupling calculation

  enhancement
  qsimulate-open/bagel#210 · Filter by author ning0035 opened on Sep 26, 2020
  1