Source: aces3 Section: science Priority: optional Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: debhelper (>= 7.0.50~), csh, mpi-default-bin, gfortran, mpi-default-dev, libblas-dev, liblapack-dev Standards-Version: 4.2.1 Homepage: https://www.qtp.ufl.edu/ACES Vcs-Browser: https://salsa.debian.org/debichem-team/aces3 Vcs-Git: https://salsa.debian.org:/debichem/aces3 Package: aces3 Architecture: any Depends: ${shlibs:Depends}, ${misc:Depends}, aces3-data (>= ${source:Upstream-Version}) Description: Advanced Concepts in Electronic Structure III ACESIII is an electronic structure calculation program with a focus on correlated methods. It is the parallel successor to ACESII, employing the Super Instruction Assembly Language (SIAL) as parallelization framework. Features include: . Energies, analytic gradients and analytic hessians for the following methods: * Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF) * Second-order Moeller-Plesset pertubation theory (MP2) . Energies and analytic gradients for the following methods: * Coupled cluster singles and doubles (CCSD) . Additionally, it can compute energies for the following methods: * Coupled cluster singles and doubles with pertubative triples (CCSD(T)) * Quadratic configuration-interaction singles and doubles (QCISD) . Excited states can be calculated by the following methods: * Qadratic configuration interaction singles and doubles * Coupled cluster equation-of-motion (EOM-CC) . It also includes an internal coordinate geometry optimizer. If analytic gradients are not available, numerical gradients via finite differences are used. Package: aces3-data Architecture: all Multi-Arch: foreign Depends: ${shlibs:Depends}, ${misc:Depends} Replaces: aces3 (<< 3.0.6-8) Description: Advanced Concepts in Electronic Structure III ACESIII is an electronic structure calculation program with a focus on correlated methods. It is the parallel successor to ACESII, employing the Super Instruction Assembly Language (SIAL) as parallelization framework. . This package contains the documentation, the basis set definitions and the architecture-independent compiled SIAL files.