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Part 1: Document Description
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Citation |
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Title: |
Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework |
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Identification Number: |
doi:10.18710/TFSWLC |
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Distributor: |
DataverseNO |
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Date of Distribution: |
2022-11-10 |
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Version: |
2 |
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Bibliographic Citation: |
Gerez Sazo, Gabriel Adolfo; Di Remigio Eikås, Roberto; Frediani, Luca, 2022, "Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework", https://doi.org/10.18710/TFSWLC, DataverseNO, V2 |
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Citation |
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Title: |
Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework |
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Identification Number: |
doi:10.18710/TFSWLC |
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Authoring Entity: |
Gerez Sazo, Gabriel Adolfo (UiT The Arctic University of Norway) |
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Di Remigio Eikås, Roberto (Algorithmiq, Ltd) |
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Frediani, Luca (UiT The Arctic University of Norway) |
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Producer: |
UiT The Arctic University of Norway |
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Date of Production: |
2022-11-01 |
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Software used in Production: |
Gaussian16 |
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Software used in Production: |
MRChem |
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Grant Number: |
951732 |
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Grant Number: |
261873 |
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Grant Number: |
262695 |
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Grant Number: |
nn4654k |
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Distributor: |
DataverseNO |
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Distributor: |
UiT The Arctic University of Norway |
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Access Authority: |
Gerez Sazo, Gabriel Adolfo |
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Depositor: |
Gerez, Gabriel |
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Date of Deposit: |
2022-11-02 |
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Holdings Information: |
https://doi.org/10.18710/TFSWLC |
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Study Scope |
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Keywords: |
Chemistry, Computer and Information Science, Solvation, PCM, Polarizable Continuum Model, Multiwavelets, benchmark, quantum chemistry, quantum/classical polarizable models |
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Abstract: |
Supplementary material to an article submitted for review, about the PCM implementation in the MRChem software (https://github.com/MRChemSoft/mrchem), entitled "Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework" (2022-11-03). We present a multiwavelet-based implementation of a quantum/classical polariz- able continuum model. The solvent model uses a diffuse solute-solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed pre- cision, due to the adaptive refinement strategies of our multiwavelet implementation. The model can account for complex solvent environments and does not need a pos- teriori corrections for volume polarization effects. We validate our results against a sharp-boundary continuum model and find very good correlation of the polarization energies computed for the Minnesota solvation database. |
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Date of Collection: |
2022-09-27-2022-11-01 |
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Kind of Data: |
Machine Readable text |
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Kind of Data: |
Jupyter notebooks |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Materials |
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MRChem github repository: https://github.com/MRChemSoft/mrchem |
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MRChem documentation: https://mrchem.readthedocs.io/en/latest/ |
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Gaussian16 documentation: https://gaussian.com/techsupport/ |
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Marenich, Aleksandr V; Kelly, Casey P; Thompson, Jason D; Hawkins, Gregory D; Chambers, Candee C; Giesen, David J; Winget, Paul; Cramer, Christopher J; Truhlar, Donald G. (2020). Minnesota Solvation Database (MNSOL) version 2012. Retrieved from the Data Repository for the University of Minnesota, [https://doi.org/10.13020/3eks-j059](https://doi.org/10.13020/3eks-j059). |
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Related Publications |
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Citation |
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Title: |
Submitted for review |
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Bibliographic Citation: |
Submitted for review |
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00_README.md |
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text/markdown |
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01_zipdata_overview_small_mrchemjobs.txt |
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text/plain |
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02_zipdata_overview_large_mrchemjobs.txt |
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text/plain |
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03_zipdata_overview_gaussianjobs.txt |
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text/plain |
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04_zipdata_overview_convergence.txt |
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text/plain |
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05_zipdata_overview_overhead.txt |
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text/plain |
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datacuration.ipynb |
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application/x-ipynb+json |
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environment.yml |
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application/x-yaml |
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data.csv |
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text/csv |
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large_data_gauss.csv |
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text/csv |
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large_data_mr.csv |
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text/csv |
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a10_p2_corr.pdf |
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a10_p4_corr.png |
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a10_p80_corr.png |
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a11_p2_corr.pdf |
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a11_p2_corr.png |
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a11_p4_corr.pdf |
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a11_p4_corr.png |
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a11_p80_corr.pdf |
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a11_p80_corr.png |
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a12_p2_corr.pdf |
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a12_p2_corr.png |
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a12_p4_corr.pdf |
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a12_p4_corr.png |
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a12_p80_corr.pdf |
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a12_p80_corr.png |
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a13_p2_corr.pdf |
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a13_p2_corr.png |
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a13_p4_corr.pdf |
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a13_p4_corr.png |
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a13_p80_corr.pdf |
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application/pdf |
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a13_p80_corr.png |
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cavity.pdf |
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application/pdf |
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large_corr_plt_eps2_charged.pdf |
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application/pdf |
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large_corr_plt_eps2_charged.png |
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large_corr_plt_eps2_neutral.pdf |
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large_corr_plt_eps2_neutral.png |
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large_corr_plt_eps4_charged.pdf |
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large_corr_plt_eps4_charged.png |
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large_corr_plt_eps4_neutral.pdf |
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large_corr_plt_eps4_neutral.png |
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large_corr_plt_eps80_charged.pdf |
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large_corr_plt_eps80_charged.png |
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large_corr_plt_eps80_neutral.pdf |
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application/pdf |
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large_corr_plt_eps80_neutral.png |
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water-cavity.pdf |
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application/pdf |
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convergence_data.zip |
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application/zip |
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gaussianjobs.zip |
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application/zip |
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large_mrchemjobs.zip |
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application/zip |
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overhead_data.zip |
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application/zip |
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small_mrchemjobs.zip |
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application/zip |