Pinned Repositories
Open-Catalyst-Dataset
Workflow for creating and analyzing the Open Catalyst Dataset
Block
Block implements the DMRG algorithm for quantum chemistry / finding site-ordering automatically
CheMPS2
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
NiFe
DMRG calculation of NiFe with Block and CheMPS2
OpenMolcas
A copy of OpenMolcas with an interface to Dice (Heat-bath CI), Block (DMRG), and CheMPS2 (DMRG)
polyene
Short examples for Molcas-CheMPS2 interface
quanp's Repositories
quanp/OpenMolcas
A copy of OpenMolcas with an interface to Dice (Heat-bath CI), Block (DMRG), and CheMPS2 (DMRG)
quanp/polyene
Short examples for Molcas-CheMPS2 interface
quanp/Block
Block implements the DMRG algorithm for quantum chemistry / finding site-ordering automatically
quanp/CheMPS2
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
quanp/NiFe
DMRG calculation of NiFe with Block and CheMPS2