CheMPS2-1.8.9_4.txz


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Description

CheMPS2 - Spin-adapted implementation of DMRG for ab initio quantum chemistry

Property Value
Distribution FreeBSD 11
Repository FreeBSD Ports Quarterly amd64
Package filename CheMPS2-1.8.9_4.txz
Package name CheMPS2
Package version 1.8.9
Package release 4
Package architecture amd64
Package type txz
Category science
Homepage https://github.com/SebWouters/CheMPS2
License GPLv2
Maintainer yuri@FreeBSD.org
Download size 526.25 KB
Installed size 1.86 MB
CheMPS2 is a scientific library which contains a spin-adapted implementation
of the density matrix renormalization group (DMRG) for ab initio quantum
chemistry. This wavefunction method allows to obtain numerical accuracy in
active spaces beyond the capabilities of full configuration interaction (FCI),
and allows to extract the 2-, 3-, and 4-particle reduced density matrices
(2-, 3- and 4-RDM) of the active space.
For general active spaces up to 40 electrons in 40 orbitals can be handled with
DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals.
The 2-RDM of these active spaces can also be easily extracted, while the 3- and
4-RDM are limited to about 28 orbitals.
WWW: https://github.com/SebWouters/CheMPS2

Alternatives

Package Version Architecture Repository
CheMPS2-1.8.9_4.txz 1.8.9 amd64 FreeBSD Ports Latest
CheMPS2-1.8.9_4.txz 1.8.9 i386 FreeBSD Ports Latest
CheMPS2-1.8.9_4.txz 1.8.9 i386 FreeBSD Ports Quarterly
CheMPS2 - - -

Requires

Name Value
gcc9 = 9.2.0
hdf-szip = 2.1.1
hdf5 = 1.10.5_2
libgcc_s.so.1 -
libhdf5.so.103 -
libopenblas.so.0 -
libsz.so.2 -
openblas = 0.2.20_10,1

Provides

Name Value
libchemps2.so.3 -

Download

Type URL
Mirror pkg.freebsd.org
Binary Package CheMPS2-1.8.9_4.txz
Source Package science/chemps2

Install Howto

Install CheMPS2 txz package:

# pkg install CheMPS2

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