This is the permanent web page for BAGEL (Brilliantly Advanced General Electronic-structure Library) and related programs. The repositories are currently hosted at github. See also related publications and developers.

Software:
BAGEL, Brilliantly Advanced General Electronic-structure Library.
SMITH3, an automated code generator for spin-free multireference theories.
ZQUATEV, code to diagonalize large quaternionic matrices to yield symmetry-adapted eigenvectors.

Derivative couplings and surface-hopping dynamics

posted Mar 8, 2017, 2:10 PM by Toru Shiozaki

Jae Woo has recently implemented the code for computing derivative couplings using XMS-CASPT2. He has also interfaced the program to surface-hopping dynamics packages (e.g., Newton-X) and to molecular mechanics packages (e.g., Gromacs). We will shortly report these features!

Robust relativistic CASSCF

posted Sep 25, 2016, 1:32 PM by Toru Shiozaki

We have generalized the second CASSCF implementation to relativistic CASSCF! So far it is only with the Dirac-Coulomb Hamiltonian, but it will be extended to the Gaunt and Breit interaction, too. I expect that the code is still somewhat buggy, so let us know if you hit some strange behavior.

Robust CASSCF solver

posted Jul 26, 2016, 2:37 PM by Toru Shiozaki

We have just implemented the second-order algorithm for CASSCF orbital optimization! Special thanks to Takeshi Yanai.

SMITH update: XMS-CASPT2 gradient!

posted May 5, 2016, 9:55 AM by Toru Shiozaki

We have recently implemented nuclear gradients for MS- and XMS-CASPT2 with full internal contraction (i.e., Molcas-type CASPT2). Vertical shifts can be used. We will shortly report the details!

SMITH updates: Parallelization and XMS-CASPT2

posted Feb 17, 2016, 4:24 PM by Toru Shiozaki

We have recently implemented the extended multistate CASPT2 (XMS-CASPT2) with full internal contraction in the BAGEL package. In addition, we have parallelized the SMITH-based code (intra- and inter-node hybrid parallelization). The code for the nuclear energy gradients is currently under development.

6000 commits

posted Jan 16, 2016, 1:50 PM by Toru Shiozaki

Today BAGEL reached 6000 commits!

Relativistic CASPT2, NEVPT2, and ic-MRCI

posted Aug 13, 2015, 7:27 AM by Toru Shiozaki

We have finished implementing relativistic CASPT2, NEVPT2, and ic-MRCI. NEVPT2 is already parallelized and ready for practical use. CASPT2 and ic-MRCI needs a bit more work. See details in on arXiv.

Multi-state MRCI

posted Apr 1, 2015, 11:30 AM by Toru Shiozaki

We have just made an extension for internally contracted MRCI so that it could be used with multiple electronic states!

MRCI

posted Mar 11, 2015, 8:33 AM by Toru Shiozaki

We have implemented the multi-reference configuration interaction method using SMITH3. Using a commutator trick, our implementation requires only up to 4RDM. Multi-state and relativistic extensions are on the way.

Efficient parallel DF-MP2 gradients

posted Feb 11, 2015, 2:40 PM by Toru Shiozaki

We have recently updated our DF-MP2 gradient code, which is now very efficient in parallel environments. In addition, we have created an option so that the user can compute nuclear forces alone.

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