python-chemps2 1.6-1build1 (powerpc binary) in ubuntu wily
chemps2 is a scientific library which contains a spin-adapted
implementation of the density matrix renormalization group (DMRG)
for ab initio quantum chemistry. This method allows one to obtain
numerical accuracy in active spaces beyond the capabilities of
full configuration interaction (FCI).
.
For an input Hamiltonian and targeted symmetry sector, the library
performs successive DMRG sweeps according to a user-defined
convergence scheme. As output, the library returns the minimal
encountered energy as well as the second order reduced density
matrix (2-RDM) of the active space. With the latter, various
molecular properties can be calculated, as well as the gradient and
Hessian for orbital rotations or nuclear displacements. In addition,
several correlation functions can be obtained to investigate the
electronic structure in the active space.
.
This package installs the library for Python 2.
Details
- Package version:
- 1.6-1build1
- Status:
- Obsolete
- Component:
- universe
- Priority:
- Optional
Downloadable files
- python-chemps2_1.6-1build1_powerpc.deb (55.4 KiB)
Package relationships
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