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QM/MM optimization with BAGEL and Tinker

Status: Open.

#294 In qsimulate-open/bagel;

· Marthrandir opened on Nov 10, 2025

Request for QM/MM Example Input with Tinker in BAGEL

Status: Open.

#293 In qsimulate-open/bagel;

· ereshki9al-boop opened on Aug 20, 2025

Molecule explodes upon S1 geometry optimization

Status: Open.

#291 In qsimulate-open/bagel;

· TdeJ opened on May 26, 2025

Write Fock matrix and ERIs in sepearte files

Status: Open.

#288 In qsimulate-open/bagel;

· Physfock opened on Nov 23, 2024

CASSCF

Status: Open.

#287 In qsimulate-open/bagel;

· Physfock opened on Oct 31, 2024

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

Status: Open.

#286 In qsimulate-open/bagel;

· Yasto55 opened on Aug 2, 2024

NBO analysis using CASPT2 electron density from BAGEL?

Status: Open.

#281 In qsimulate-open/bagel;

· EvGeGr opened on Mar 19, 2024

Failing of a test from TestSuite

Status: Open.

#276 In qsimulate-open/bagel;

· EvGeGr opened on Feb 9, 2024

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

Status: Open.

#268 In qsimulate-open/bagel;

· ABQTrap opened on Apr 14, 2023

Problems when using CASPT2 method

Status: Open.

#265 In qsimulate-open/bagel;

· meng1027-wang opened on Feb 27, 2023

problem in NACME calculation using CASPT2 method

Status: Open.

#264 In qsimulate-open/bagel;

· Piju123 opened on Feb 10, 2023

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

Status: Open.

#263 In qsimulate-open/bagel;

· kalinitejxu opened on Dec 12, 2022