mirror of
https://git.FreeBSD.org/ports.git
synced 2024-12-04 01:48:54 +00:00
14 lines
744 B
Plaintext
14 lines
744 B
Plaintext
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
|