[ Bron: bagel ]
Pakket: bagel (1.2.2-6)
Verwijzigingen voor bagel
Debian bronnen:
Het bronpakket bagel downloaden:
Beheerders:
Externe bronnen:
- Homepage [www.nubakery.org]
Vergelijkbare pakketten:
Computational Chemistry Package
BAGEL (Brilliantly Advanced General Electronic-structure Library) is a computational chemistry package aimed at large-scale parallel computations. It specializes on highgly accurate methods and includes density-fitting and relativistic effects for most of the methods it implements.
It can compute energies and gradients for the following methods:
* Hartree-Fock (HF) * Density-Functional Theory (DFT) * Second-order Moeller-Plesset perturbation theory (MP2) * Complete active space SCF (CASSCF) * Complete active space second order perturbation theory (CASPT2) * Extended multistate CASPT2 (XMS-CASPT2)
Additionally, it can compute energies for the following methods:
* Configuration-interaction singles (CIS) * Full configuration-interaction (FCI) * Multi-state internally contracted multireference configuration-interaction (ic-MRCI) * N-electron valence-state second order perturbation theory (NEVPT2) * Active-space decomposition (ASD) for dimers and for multiple sites via density matrix renormalization group (ASD-DMRG)
BAGEL is able to optimize stationary geometries and conical intersections and to compute vibrational frequencies.
BAGEL does not include a disk interface, so computations need to fit in memory.
Andere aan bagel gerelateerde pakketten
|
|
|
|
-
- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- of libblas.so.3
- virtueel pakket geboden door libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libboost-serialization1.74.0 (>= 1.74.0+ds1)
- serialization library for C++
-
- dep: libc6 (>= 2.35)
- GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb
-
- dep: libgcc-s1 (>= 4.0)
- GCC support bibliotheek
-
- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- of liblapack.so.3
- virtueel pakket geboden door libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libmpich12 (>= 4.0.2)
- Shared libraries for MPICH
-
- dep: libstdc++6 (>= 11)
- GNU Standard C++ Library v3
-
- dep: libxc9 (>= 5.0.0)
- Library of Exchange-Correlation Functionals