# LRDMC Benchmark Dataset for Noncovalent Interaction Systems

This repository provides the **structures**, **wavefunctions**, **pseudopotentials**, and **LRDMC energy data** used for benchmark calculations on a set of noncovalent interaction systems.

The dataset is organized by molecular system, structure type (monomers, dimers, and faraway dimers), trial wavefunction, and lattice spacing.

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## Overview

The repository contains directories for the following 12 molecular systems:

- `water-dimer/`
- `acetic-acid-dimer/`
- `formic-acid-dimer/`
- `uracil-cyclopentane/`
- `methylamine-dimer/`
- `water-peptide/`
- `MeOH-pyridine/`
- `ethene-ethyne/`
- `ethyne-dimer/`
- `peptide-pentane/`
- `pentane_AcNH2/`
- `benzene-dimer/`

Each molecular-system directory contains structure-specific subdirectories corresponding to monomers, bound dimers, and faraway dimers.

For example, `water-dimer/` contains:

- `water_monomer_1/`
- `water_monomer_2/`
- `water_water/`
- `water_water_faraway/`

and `acetic-acid-dimer/` contains:

- `AcOH_mon1/`
- `AcOH-AcOH/`
- `AcOH-AcOH-faraway/`

The leading numeric prefixes used in the original calculation directories are omitted in this archive for readability.

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## Molecular structure sources

The molecular systems included in this repository correspond to the following entries in the original benchmark datasets:

### 1) `water-dimer/`

- No. 1 in **S66**

### 2) `acetic-acid-dimer/`

- No. 20 in **S66**

### 3) `formic-acid-dimer/`

- No. 3 in **S22**

### 4) `uracil-cyclopentane/`

- No. 42 in **S66**

### 5) `methylamine-dimer/`

- No. 10 in **S66**

### 6) `water-peptide/`

- No. 4 in **S66**

### 7) `MeOH-pyridine/`

- No. 19 in **S66**

### 8) `ethene-ethyne/`

- No. 22 in **A24**

### 9) `ethyne-dimer/`

- No. 24 in **A24**

### 10) `peptide-pentane/`

- No. 46 in **S66**

### 11) `pentane_AcNH2/`

- No. 62 in **S66**

### 12) `benzene-dimer/`

- No. 24 in **S66**

The original benchmark datasets are:

- **S22**  
  Jurečka, P.; Šponer, J.; Černý, J.; Hobza, P. *Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs.* *Phys. Chem. Chem. Phys.* **2006**, *8*, 1985-1993.

- **S66**  
  Řezáč, J.; Riley, K. E.; Hobza, P. *S66: A Well-Balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.* *J. Chem. Theory Comput.* **2011**, *7*, 2427-2438.

- **A24**  
  Řezáč, J.; Hobza, P. *Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?* *J. Chem. Theory Comput.* **2013**, *9*, 2151-2155.

The molecular structures in this dataset can also be obtained from the **Benchmark Energy & Geometry Database (BEGDB)**:

- BEGDB: `http://www.begdb.org`

Řezáč, J.; Jurečka, P.; Riley, K. E.; Černý, J.; Valdes, H.; Pluháčková, K.; Berka, K.; Řezáč, T.; Pitoňák, M.; Vondrášek, J.; Hobza, P. *Collect. Czech. Chem. Commun.* **2008**, *73*, 1261-1270. `http://dx.doi.org/10.1135/cccc20081261`

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## Directory structure

Each structure directory contains:

- `*.xyz`  
  Structure used for the calculation in XYZ format.

- `lrdmc-ext-SD-workflow/`
- `lrdmc-ext-AGPn-workflow/`

These correspond to LRDMC calculations performed with two different trial wavefunctions:

- `lrdmc-ext-SD-workflow/`  
  LRDMC calculations using an SD trial wavefunction.

- `lrdmc-ext-AGPn-workflow/`  
  LRDMC calculations using an AGPn trial wavefunction.

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## Lattice-spacing directories

Each workflow directory contains subdirectories for different lattice spacings:

- `alat_-0.1/`
- `alat_-0.2/`
- `alat_-0.25/`
- `alat_-0.30/`

Each `alat_-0.xx/` directory corresponds to one LRDMC calculation at the given lattice spacing.

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## Files in each `alat_-0.xx/` directory

Each lattice-spacing directory contains the following files:

- `wavefunction.dat`  
  Many-body wavefunction in the TurboRVB format.

- `pseudopotential.dat`  
  Pseudopotential file in the TurboRVB format.

- `energy.dat`  
  Energy output file obtained from the corresponding LRDMC calculation.

These files were renamed from the original workflow outputs as follows:

- `fort.10` -> `wavefunction.dat`
- `pseudo.dat` -> `pseudopotential.dat`
- `pip0_fn.d` -> `energy.dat`

To reproduce the original LRDMC calculations directly, these filenames should be converted back to their original names.

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## Notes on the dataset organization

- Only the structure files (`*.xyz`) and the two selected LRDMC workflow results are included in this archive.
- Other workflow directories from the original calculation tree are omitted.
- The directory names were simplified from the original source layout by removing leading numeric identifiers from structure-directory names.
- The directory `lrdmc-ext-AGPn-workflow/` in this archive originates from `lrdmc-ext-AGPn-MP2-lrdmcopt-workflow/` in the original calculation tree.

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## License

- This data is distributed under the CC0 LICENSE.