# Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions

https://mdr.nims.go.jp/datasets/bef1f052-e8da-4c08-8a04-84353cebb58a

## File

- [basis-set-incompleteness-errors-in-fixed-node-diffusion-monte-carlo-calculations-on-noncovalent-interactions.pdf](https://mdr.nims.go.jp/filesets/655225b9-fd68-47bd-aa5c-03309d7de302/download) ([Detail](https://mdr.nims.go.jp/filesets/655225b9-fd68-47bd-aa5c-03309d7de302.md))

## Id

bef1f052-e8da-4c08-8a04-84353cebb58a

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-11-10T00:54:38.158929Z

## Updated at

2025-12-01T23:30:03.898872Z

## Published at

2025-12-01T23:23:30.056792Z

## Doi



## First published url

https://doi.org/10.1021/acs.jctc.4c01631

## Date published

2025-05-13

## Recorded date published

2025-5-13

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations
    on Noncovalent Interactions
  title_type: original
  lang: en

## Description

- description: Basis set incompleteness error (BSIE) is a common source of error in
    quantum chemistry calculations, but it has not been comprehensively studied in
    fixed-node Diffusion Monte Carlo (FN-DMC) calculations. FN-DMC, being a projection
    method, is often considered minimally affected by basis set biases. Here, we show
    that this assumption is not always valid. While the relative error introduced
    by a small basis set in the total FN-DMC energy is minor, it can become significant
    in binding energy (Eb) evaluations of weakly interacting systems. We systematically
    investigated BSIEs in FN-DMC-based Eb evaluations using the A24 data set, a well-known
    benchmark set of 24 noncovalently bound dimers. We found that BSIEs in FN-DMC
    evaluations of Eb are indeed significant when small localized basis sets, such
    as cc-pVDZ and cc-pVTZ, are employed. Our study shows that the aug-cc-pVTZ basis
    set family strikes a good balance between computational cost and BSIEs in the
    Eb calculations. We also found that augmenting the basis sets with diffuse orbitals,
    using counterpoise correction, or both, effectively mitigates BSIEs, allowing
    smaller basis sets such as aug-cc-pVDZ to be used.
  description_type: abstract
  lang: und

## Creator

- name: Kousuke Nakano
  role: author
  orcid: https://orcid.org/0000-0001-7756-4355
  organization: National Institute for Materials Science
- name: Benjamin X. Shi
  role: author
- name: Dario Alfè
  role: author
- name: Andrea Zen
  role: author

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: Quantum Monte Carlo
  schema: not_defined
- subject: Diffusion Monte Carlo
  schema: not_defined
- subject: Fixed-Node Error
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of Chemical Theory and Computation
  issn: '15499618'
  volume: '21'
  issue: '9'
  start_page: 4426
  end_page: 4434

## Conference



## Related item



## Funding

- identifier: EP/P020259/1
  funder_name: Engineering and Physical Sciences Research Council
- identifier: EP/T022159/1
  funder_name: Engineering and Physical Sciences Research Council
- identifier: EP/T517847/1
  funder_name: Engineering and Physical Sciences Research Council
- identifier: RPG-2020-038
  funder_name: Leverhulme Trust
- identifier: '101071937'
  funder_name: European Research Council
- identifier: JPMXS0320220025
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: 20222FXZ33
  funder_name: NextGenerationEU
- identifier: P2022MC742
  funder_name: NextGenerationEU
- funder_name: University College London
- identifier: '0361248-A'
  funder_name: Iketani Science and Technology Foundation

## Instrument



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## Measurement method



## Specimen



## Chemical composition



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## Fileset

- id: 655225b9-fd68-47bd-aa5c-03309d7de302
  filename: basis-set-incompleteness-errors-in-fixed-node-diffusion-monte-carlo-calculations-on-noncovalent-interactions.pdf
  content_type: application/pdf
  size: 2890343
  md5: 7cac7e1e2f107e7f8140ac21a18d39fa

## Thumbnail

fileset_id: 655225b9-fd68-47bd-aa5c-03309d7de302
filename: basis-set-incompleteness-errors-in-fixed-node-diffusion-monte-carlo-calculations-on-noncovalent-interactions.pdf