Entwicklerinformationen
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| libsc-dev | The Scientific Computing Toolkit (development version) | Mehr ... |
The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation. Included are classes for managing memory, saving and
restoring the state of objects, reading objects from an input file, parallel
communication, matrix algebra, among others.
.
Class libraries supporting quantum chemistry applications are provided with
this distribution of SC.
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These are the static libraries and header files. |
| libsc-doc | The Scientific Computing Toolkit (Documentation) | Mehr ... |
The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation. Included are classes for managing memory, saving and
restoring the state of objects, reading objects from an input file, parallel
communication, matrix algebra, among others.
.
This package includes the HTML-documentation and the manpages of the classes. |
| libsc7 | The Scientific Computing Toolkit | Mehr ... |
The Scientific Computing toolkit (SC) provides C++ class libraries for
scientific computation. Included are classes for managing memory, saving and
restoring the state of objects, reading objects from an input file, parallel
communication, matrix algebra, among others.
.
Class libraries supporting quantum chemistry applications are provided with
this distribution of SC.
.
These are the shared libraries. |
| mpqc | The Massively Parallel Quantum Chemistry Program | Mehr ... |
MPQC computes the properties of molecules through ab-initio methods. It can
compute closed shell and general restricted open shell Hartree-Fock energies
and gradients, density functional theory energies and gradients, second order
open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory
(ZAPT2) energies, and second order closed shell Moeller-Plesset perturbation
theory energies and gradients. It also includes an internal coordinate
geometry optimizer.
.
MPQC is build upon the Scientific Computing Toolkit (SC). |
| mpqc-support | Support programs and tools for MPQC | Mehr ... |
MPQC computes the properties of molecules through ab-initio methods.
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This package includes Perl modules to parse the output, Emacs-modes to
facilitate editing mpqc files and molrender, a program to output the
molecules in OOGL-format. |
