.. _Autoconf: http://www.gnu.org/software/autoconf .. _Bats: https://github.com/sstephenson/bats .. _BLAS: http://www.netlib.org/blas/ .. _Core: https://opensource.janestreet.com/core/ .. _Dice: https://sanshar.github.io/Dice/ .. _EMSL_Basis_Set_Exchange_Local: https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local .. _EZFIO: http://gitlab.com/scemama/EZFIO .. _external plugins: https://gitlab.com/scemama/qp_plugins .. _GAMESS: https://www.msg.chem.iastate.edu/gamess/ .. _GNU make: http://www.gnu.org/software/make .. _GNU Patch: http://savannah.gnu.org/projects/patch .. _Irene: http://www-hpc.cea.fr/en/complexe/tgcc-Irene.htm .. _IRPF90: http://irpf90.ups-tlse.fr .. _LAPACK: http://www.netlib.org/lapack/ .. _NECI: https://github.com/ghb24/NECI_STABLE .. _Ninja: https://ninja-build.org/ .. _NWChem: http://www.nwchem-sw.org/ .. _OCaml: http://ocaml.org/ .. _OPAM: http://opam.ocaml.org/ .. _Olympe: https://www.calmip.univ-toulouse.fr/spip.php?article582&lang=fr .. _Python: http://www.python.org .. _QMC=Chem: https://gitlab.com/scemama/qmcchem .. _QMCPack: https://qmcpack.org .. _resultsFile: http://gitlab.com/scemama/resultsFile .. _SLURM: https://slurm.schedmd.com/ .. _ZeroMQ: http://zeromq.org/ .. _Zlib: http://zlib.net .. |Bats| replace:: `Bats`_ .. |BLAS| replace:: `BLAS`_ .. |EZFIO| replace:: `EZFIO`_ .. |GAMESS| replace:: `GAMESS`_ .. |IRPF90| replace:: `IRPF90`_ .. |LAPACK| replace:: `LAPACK`_ .. |Ninja| replace:: `Ninja`_ .. |OCaml| replace:: `OCaml`_ .. |OPAM| replace:: `OPAM`_ .. |Python| replace:: `Python`_ .. |qp| replace:: *Quantum Package* .. |QP| replace:: *Quantum Package* .. |qpsh| replace:: *Quantum Package Shell* .. |QPSH| replace:: |qpsh| .. |resultsFile| replace:: `resultsFile`_ .. |SLURM| replace:: `SLURM`_ .. |ZeroMQ| replace:: `ZeroMQ`_ .. |AO| replace:: :abbr:`AO (Atomic Orbital)` .. |AOs| replace:: :abbr:`AOs (Atomic Orbitals)` .. |CAS| replace:: :abbr:`CAS (Complete Active Space)` .. |CAS-SD| replace:: :abbr:`CAS-SD (Complete Active Space plus all Singles and Doubles)` .. |CCD| replace:: :abbr:`CCD (Coupled Cluster with Double Excitations)` .. |CCSD| replace:: :abbr:`CCSD (Coupled Cluster with Single and Double Excitations)` .. |CID| replace:: :abbr:`CID (Configuration Interaction with Double Excitations)` .. |CIPSI| replace:: :abbr:`CIPSI (Configuration Interaction using a Perturbative Selection)` .. |CI| replace:: :abbr:`CI (Configuration Interaction)` .. |CISD| replace:: :abbr:`CISD (Configuration Interaction with Single and Double Excitations)` .. |CASSCF| replace:: |CAS| - |SCF| .. |CIS| replace:: :abbr:`CIS (Configuration Interaction with Single Excitations)` .. |DDCI| replace:: :abbr:`DDCI (Difference Dedicated Configuration Interaction)` .. |DFT| replace:: :abbr:`DFT (Density Functional Theory)` .. |DIIS| replace:: :abbr:`DIIS (Direct Inversion of the Iterative Subspace)` .. |FCIQMC| replace:: |FCI| - |QMC| .. |FCI| replace:: :abbr:`FCI (Full Configuration Interaction)` .. |HF| replace:: :abbr:`HF (Hartree-Fock)` .. |KS-DFT| replace:: :abbr:`KS-DFT (Kohn-Sham Density Functional Theory)` .. |MO| replace:: :abbr:`MO (Molecular Orbital)` .. |MOs| replace:: :abbr:`MOs (Molecular Orbitals)` .. |MP2| replace:: :abbr:`MP2 (Moller-Plesset second order perturbative correction)` .. |MPI| replace:: :abbr:`MPI (Message Passing Interface)` .. |MRCC| replace:: :abbr:`MRCC (Multi-Reference Coupled Cluster)` .. |MRPT| replace:: :abbr:`MRPT (Multi-Reference Perturbation Theory)` .. |PT2| replace:: :abbr:`PT2 (Second order perturbative correction)` .. |QMC| replace:: :abbr:`QMC (Quantum Monte Carlo)` .. |ROHF| replace:: :abbr:`ROHF (Restricted Open-Shell Hartree-Fock)` .. |RSDFT| replace:: :abbr:`RSDFT (Range Separated Density Functional Theory)` .. |RSH| replace:: :abbr:`RSH (Range Separated Hybrids)` .. |rst| replace:: :abbr:`RST (ReStructured Text)` .. |SCF| replace:: :abbr:`SCF (Self Consistent Field)` .. |sCI| replace:: :abbr:`sCI (Selected-CI)` .. |WFT| replace:: :abbr:`WFT (Wave Function Theory)` .. |LDA| replace:: :abbr:`LDA (Local Density Approximation)` .. |PBE| replace:: :abbr:`PBE (Perdew-Burke-Ernzerhof)` .. |kalpha| replace:: :math:`|\alpha \rangle` .. |H| replace:: :math:`\hat H` .. |Psi| replace:: :math:`|\Psi \rangle` .. |S^2| replace:: :math:`\widehat{S^2}` .. |true| replace:: ``true`` .. |false| replace:: ``false`` .. |README| replace:: :file:`README.rst` .. |NEED| replace:: :file:`NEED`