Supporting Data for: MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties

DOI

Supplementary material to an article submitted for review, about the MRChem software (https://github.com/MRChemSoft/mrchem), entitled "The MRChem multiresolution analysis code for molecular electronic calculations structure: performance and scaling properties"

MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. Systems comprising more than a thousand orbitals are investigated at the \acl{HF} level of theory, with an emphasis on scaling properties.

MRChem, v1.1.0

Identifier
DOI https://doi.org/10.18710/96NRIX
Related Identifier IsCitedBy https://doi.org/10.1021/acs.jctc.2c00982
Metadata Access https://dataverse.no/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18710/96NRIX
Provenance
Creator Wind, Peter ORCID logo
Publisher DataverseNO
Contributor Wind, Peter; UiT The Arctic University of Norway
Publication Year 2022
Funding Reference The Research Council of Norway 262695 ; Sigma2 nn4654k ; Sigma2 nn9330k ; European High-Performance Computing Joint Undertaking 951732
Rights CC0 1.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/publicdomain/zero/1.0
OpenAccess true
Contact Wind, Peter (UiT The Arctic University of Norway)
Representation
Resource Type computer simulation output data; Dataset
Format text/plain; chemical/x-gamess-input; application/octet-stream; text/plain; charset=US-ASCII; application/x-ipynb+json; text/x-python; image/png
Size 4651; 17956; 681351; 23717; 895300; 1161414; 755290; 29492; 1122470; 3903; 218825; 333538; 367402; 35253; 1307945; 41011; 1301716; 6420; 311137; 158674; 177447; 12198; 496652; 706518; 854559; 21497; 1038928; 1039097; 1039983; 233; 50038; 8497; 311630; 10412; 373367; 373522; 373580
Version 1.1
Discipline Chemistry; Natural Sciences
Spatial Coverage Tromsø