Published March 31, 2026 | Version v25
Software Open

lvpp/sigma: LVPP sigma-profile database v25

Authors/Creators

  • 1. Federal University of Rio Grande do Sul
  • 2. UFRGS
  • 3. Lojas Quero-Quero

Description

v25 Release

This version includes:

  • Over 2,500 .mol files (pre-optimized with UFF)
  • Over 2,500 gas-phase optimized geometries at the DFT/B3LYP level, stored as .xyz files
  • Over 2,500 .cosmo files computed with NWChem at the DFT/B3LYP/def2-SVPD level of theory

Notes:

  • GAMESS and MOPAC files are now deprecated and are not included in this release

Files

lvpp/sigma-v25.zip

Files (7.6 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/lvpp/sigma/tree/v25 (URL)

Software

Repository URL
https://github.com/lvpp/sigma