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Brilliantly Advanced General Electronic-structure Library — BAGEL Manual

Brilliantly Advanced General Electronic-structure Library. BAGEL is a parallel electronic-structure program licensed under the GNU General Public License. The source code can be found at https:/ github.com/nubakery/bagel. The SMITH3 program that has generated some of the code in BAGEL is hosted at https:/ github.com/nubakery/smith3. First steps with BAGEL. Nuclear gradients and related functionalities. Active space decomposition method.

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Brilliantly Advanced General Electronic-structure Library — BAGEL Manual | nubakery.org Reviews

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Brilliantly Advanced General Electronic-structure Library. BAGEL is a parallel electronic-structure program licensed under the GNU General Public License. The source code can be found at https:/ github.com/nubakery/bagel. The SMITH3 program that has generated some of the code in BAGEL is hosted at https:/ github.com/nubakery/smith3. First steps with BAGEL. Nuclear gradients and related functionalities. Active space decomposition method.

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3 bagel manual

4 bagel user manual

5 molecule specification

6 self consistent field

7 configuration interaction

8 perturbation theory

9 smith3 generated code

10 miscellaneous features

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navigation,next,bagel manual,bagel user manual,molecule specification,self consistent field,configuration interaction,perturbation theory,smith3 generated code,miscellaneous features,supplementary information,author contributions,funding and citation

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Brilliantly Advanced General Electronic-structure Library — BAGEL Manual | nubakery.org Reviews

https://nubakery.org

Brilliantly Advanced General Electronic-structure Library. BAGEL is a parallel electronic-structure program licensed under the GNU General Public License. The source code can be found at https:/ github.com/nubakery/bagel. The SMITH3 program that has generated some of the code in BAGEL is hosted at https:/ github.com/nubakery/smith3. First steps with BAGEL. Nuclear gradients and related functionalities. Active space decomposition method.

INTERNAL PAGES

nubakery.org

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Developers - BAGEL

http://nubakery.org/home/developers

CASPT2 gradients by SMITH3. Efficient parallel DF-MP2 gradients. GIAO Dirac Hartree Fock. Relativistic CASPT2, NEVPT2, and ic-MRCI. SMITH update: XMS-CASPT2 gradient! SMITH updates: Parallelization and XMS-CASPT2. 2009 ) Northwestern University. 2012 ) University of California, Irvine. 2013 ) Northwestern University. 2013 ) Northwestern University. 2015 ) Northwestern University. Generated from bagel/doc/ authors.json.

2

NEVPT2! - BAGEL

http://nubakery.org/home/nevpt2

CASPT2 gradients by SMITH3. Efficient parallel DF-MP2 gradients. GIAO Dirac Hartree Fock. Relativistic CASPT2, NEVPT2, and ic-MRCI. SMITH update: XMS-CASPT2 gradient! SMITH updates: Parallelization and XMS-CASPT2. Posted Mar 9, 2014, 10:08 PM. BAGEL now implements NEVPT2. The code is well parallelized up to about #occ. Processes. NEVPT2 is a variant of second-order multireference perturbation theory that has been developed by Malrieu and others.

3

GIAO Integrals - BAGEL

http://nubakery.org/home/giaointegrals

CASPT2 gradients by SMITH3. Efficient parallel DF-MP2 gradients. GIAO Dirac Hartree Fock. Relativistic CASPT2, NEVPT2, and ic-MRCI. SMITH update: XMS-CASPT2 gradient! SMITH updates: Parallelization and XMS-CASPT2. Posted May 2, 2014, 9:34 PM. Ryan Reynolds has just implemented the one- and two-electron integrals over gauge-including atomic orbitals for magnetic properties!

4

Effective Core Potential - BAGEL

http://nubakery.org/home/effectivecorepotential

CASPT2 gradients by SMITH3. Efficient parallel DF-MP2 gradients. GIAO Dirac Hartree Fock. Relativistic CASPT2, NEVPT2, and ic-MRCI. SMITH update: XMS-CASPT2 gradient! SMITH updates: Parallelization and XMS-CASPT2. Posted Jun 7, 2014, 9:55 PM. Hai-Anh Le has just implemented ECP in BAGEL! The spin-orbit ECP will be added soon.

5

Singlet fission paper - BAGEL

http://nubakery.org/home/singletfissionpaper

CASPT2 gradients by SMITH3. Efficient parallel DF-MP2 gradients. GIAO Dirac Hartree Fock. Relativistic CASPT2, NEVPT2, and ic-MRCI. SMITH update: XMS-CASPT2 gradient! SMITH updates: Parallelization and XMS-CASPT2. Posted May 30, 2014, 7:23 PM. Shane Parker's paper on singlet fission is now available online. Model Hamiltonians of singlet fission processes were computed using the active space decomposition (ASD) method as implemented in the BAGEL package.

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shiozaki.northwestern.edu

Shiozaki Group :: BAGEL

http://www.shiozaki.northwestern.edu/bagel.php

Shiozaki Group : BAGEL. BAGEL — Freshly leavened quantum chemistry. Brilliantly Advanced General Electronic-structure Library! The source code is openly available on github. See also other software. Developed in our group. We acknowledge the generous support from:. BAGEL as a Program Package. At this point, BAGEL implements following methods for energy and analytical gradients using density fitting. With components such as. Integral routines (ERI; gradients; various 1-e integrals; F12/Yukawa),. As of Dec...

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Brilliantly Advanced General Electronic-structure Library — BAGEL Manual

Brilliantly Advanced General Electronic-structure Library. BAGEL is a parallel electronic-structure program licensed under the GNU General Public License. The source code can be found at https:/ github.com/nubakery/bagel. The SMITH3 program that has generated some of the code in BAGEL is hosted at https:/ github.com/nubakery/smith3. First steps with BAGEL. Nuclear gradients and related functionalities. Active space decomposition method.

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