BAGEL = Brilliantly Advanced General Electronic-structure Library!
The source code is openly available on github under the GPL.
See also other software developed in our group.
We acknowledge the generous support from:
with components such asHF, MP2, (SA-)CASSCF, ASD-CASSCF, NEVPT2, CASPT2, MRCI, DFT (LDA, GGA, Hybrid GGA), Dirac-Fock, Dirac-CASSCF
Integral routines (ERI; gradients; various 1-e integrals; F12/Yukawa),
Geometry optimization with delocalized internal and Cartesian coordinates,
Task-based multithreading (using std::thread or OpenMP),
Parallelization using asynchronous communication in MPI-2.
As of December 30th 2012, We can perform Hartree–Fock of eight benzene molecules (96 atoms, 336 electrons) in 40 seconds with cc-pVDZ (912 basis) and in 135 seconds with cc-pVTZ (2112 basis) in our in-house cluster. We assumed 11 SCF iteration in each case. Density fitting with the standard basis sets was used. No sparsity used at all.
There is still plenty of room to improve the program; we are working on it!
The status in the past can be found here.
We want to go beyond the paradigm in which theory developers/programmers and computational chemists are separated. Using our flexible BAGEL, we have worked on theory developments that target important application works.
You also need to have include paths (append the following to --with-include when you configure BAGEL)-DLIBINT_INTERFACE
and a library path-I/usr/local/libint/2.0.1-stable/include/libint2 -I/usr/local/libint/2.0.1-stable/include
Libint2 should be compiled with-L/usr/local/libint/2.0.1-stable/lib -lint2
--enable-eri=1 --enable-eri3=1 --enable-eri2=1 --with-max-am=6 --with-cartgauss-ordering=bagel --enable-contracted-ints --with-incdirs=-I/opt/local/include --with-libdirs=-L/opt/local/lib --with-cxx-optflags=-O2 --with-cxx=g++
You also need to have include paths (append the following to --with-include when you configure BAGEL). See their webpage for the details.--with-libxc