| Name : libbcsr0
| |
| Version : 1.0.8
| Vendor : openSUSE-Education
|
| Release : 28.212
| Date : 2016-12-11 09:09:12
|
| Group : Productivity/Scientific/Chemistry
| Source RPM : freeon-1.0.8-28.212.src.rpm
|
| Size : 0.02 MB
| |
| Packager : (none)
| |
| Summary : An experimental suite of programs for linear scaling quantum chemistry
|
Description :
FreeON is an experimental, open source (GPL) suite of programs for linear scaling
quantum chemistry. It is highly modular, and has been written from scratch for
N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with
HDF5. FreeON should compile with most modern Linux distributions and OS X. FreeON
performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations
(e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or
O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3
dimensions have been implemented through the Lorentz field (Γ-point), and an
internal coordinate geometry optimizer allows full (atom+cell) relaxation using
analytic derivatives. Effective core potentials for energies and forces have been
implemented. Advanced features include O(N) static and dynamic response, as well as
time reversible Born Oppenheimer Molecular Dynamics (MD).
This package contains libbcsr of freeon.
|
RPM found in directory: /packages/linux-pbone/ftp5.gwdg.de/pub/opensuse/repositories/Education/openSUSE_Tumbleweed/x86_64 |
