Official Resources
- Homepage: https://www.cpfs.mpg.de/2019352/eli (MPI CPfS)
- Distribution: Available from M. Kohout (MPI CPfS Dresden)
- Publication: M. Kohout, Int. J. Quantum Chem. 97, 651 (2004)
- License: Academic use (contact developer)
Overview
DGrid is a program for calculating and analyzing electron localizability indicators (ELI-D) and performing topological analysis of electron density in molecules and crystals. It provides detailed chemical bonding information through position-space analysis of pair densities and localization functions.
Scientific domain: Electron localizability, ELI-D, chemical bonding topology
Target user community: Solid-state chemists and crystallographers studying chemical bonding
Theoretical Methods
- Electron Localizability Indicator (ELI-D)
- ELI for same-spin (ELI-D) and opposite-spin (ELIA)
- Topological analysis of scalar fields
- Basin integration
- Pair density analysis
- Charge decomposition analysis
Capabilities (CRITICAL)
- ELI-D Calculation: Electron localizability indicator
- Topological Analysis: Critical points and basins
- Basin Integration: Population and properties
- Multi-Code Input: WIEN2k, FPLO, Gaussian
- Periodic Systems: Full crystal support
- Visualization: Grid output for plotting
Sources: DGrid documentation, Kohout publications
Key Strengths
ELI-D Specialization:
- Full ELI-D implementation
- Same-spin and opposite-spin
- Charge decomposition
- Unique methodology
Periodic Systems:
- WIEN2k interface
- FPLO support
- Crystal structures
- Full PBC handling
Rigorous Analysis:
- Topological rigor
- Basin integration
- Quantitative bonding
- Validated methodology
Inputs & Outputs
-
Input formats:
- WIEN2k output
- FPLO wavefunctions
- Gaussian fchk files
- Molden format
-
Output data types:
- ELI-D grids
- Basin populations
- Critical point data
- Visualization files
Installation
# Obtain from M. Kohout (MPI CPfS Dresden)
# Academic distribution
# Contact developer for access
Usage Examples
# Prepare input from WIEN2k or FPLO
# Run DGrid
dgrid input.dgr
# Typical workflow:
# 1. Generate wavefunction from DFT
# 2. Prepare DGrid input
# 3. Calculate ELI-D
# 4. Perform topological analysis
Performance Characteristics
- Speed: Efficient grid calculation
- Memory: Scales with grid size
- Accuracy: High-precision ELI-D
Limitations & Known Constraints
- Availability: Not publicly distributed
- Academic only: Contact developer for access
- Learning curve: ELI-D concepts required
- Documentation: Limited public documentation
Comparison with Other Tools
- vs TopMod: DGrid ELI-D, TopMod ELF
- vs Critic2: Different localization measures
- vs Multiwfn: DGrid specialized for ELI-D
- Unique strength: ELI-D reference implementation
Application Areas
- Chemical bonding characterization
- Intermetallic compounds
- Polar intermetallics
- Cluster compounds
- Complex bonding situations
Best Practices
- Use converged DFT wavefunctions
- Verify basis set convergence
- Compare with ELF for validation
- Cross-check with other methods
Community and Support
- MPI CPfS Dresden development
- Academic collaboration
- Published methodology
- Developer: M. Kohout
Verification & Sources
Primary sources:
- M. Kohout, Int. J. Quantum Chem. 97, 651 (2004)
- M. Kohout, Faraday Discuss. 135, 43 (2007)
- F. R. Wagner, M. Kohout, Yu. Grin, J. Phys. Chem. A 112, 9814 (2008)
Confidence: VERIFIED - Established academic software
Verification status: ✅ VERIFIED
- Developer: M. Kohout (MPI CPfS)
- Publications: Well-cited
- Method: ELI-D reference implementation
- Usage: Academic bonding analysis