Cluster sets for QCE calculations using Peacemaker

This repository contains cluster sets that can be employed to perform Quantum Cluster Equilibrium (QCE) calculations with the Peacemaker software package. The collection of cluster sets is continuously growing and will be updated regularly. There is no warranty that the cluster sets are complete, i.e. that they contain all possible clusters for a given system.

Structure

The clustersets are stored in different directories, depending on whether it is a pure, binary or multi-component system. For every system, the necessary flist and xyz files are stored in separate folders. A sketch of the directory structure is shown below.

Clustersets
│   README.md
│   LICENSE
|    
└───│──────────────────────────────│───────────────────────────────────│
    │                              │                                   │
pure_systems                    binary_systems                      ternary_systems
    │                              │                                ...
    └───system_1                   └───system_1
    │   └───xyz                    │   └───component_a
    │   │   │   a1-1.xyz           │   │     │
    │   │   │   a2-2.xyz           │   │     └───xyz
    │   │   │   ...                │   │     │   │   a1-1.xyz 
    │   │                          │   │     │   │   a2-2.xyz
    │   └───flist                  │   │     │   │   ... 
    │       │   a1-1.flist         │   │     │
    │       │   a2-2.flist         │   │     └───flist
    │       │   ...                │   │         │   a1-1.flist
    │                              │   │         │   a2-2.flist 
    └───system_2                   │   │         │   ...
        ...                        │   │
                                   │   └───component_b
                                   │   │     │  
                                   │   │     └───xyz
                                   │   │     │   │   b1-1.xyz
                                   │   │     │   │   b2-2.xyz
                                   │   │     │   │   ...
                                   │   │     │
                                   │   │     └───flist
                                   │   │         │   b1-1.flist
                                   │   │         │   b2-2.flist
                                   │   │         │   ...
                                   │   │
                                   │   └───mixture_ab
                                   │         │  
                                   │         └───xyz
                                   │         │   │   a1b1-1.xyz
                                   │         │   │   a1b1-2.xyz
                                   │         │   │   ...
                                   │         │
                                   │         └───flist
                                   │             │   a1b1-1.flist
                                   │             │   a1b1-2.flist
                                   │             │   ...
                                   │
                                   └───system_2
                                       ...

Problems:

HCl : no hessian for heptamer-6cyc-1, some negative vibrations

Generation and optimization of the clusters

pure systems

System	Generation	Optimization
buoh	OGOLEM, AMBER force field	GFN2-xTB (xtb 6.2.1)
butane	OGOLEM, AMBER force field	GFN2-xTB (xtb 6.2.1)
ethane	OGOLEM, AMBER force field	GFN2-xTB (xtb 6.2.1)
ethene	OGOLEM, AMBER force field	GFN2-xTB (xtb 6.2.1)
hcl		PBEh-3c
meoh	OGOLEM, AMBER force field	GFN2-xTB (xtb 6.2.1)
propane	OGOLEM, AMBER force field	GFN2-xTB (xtb 6.2.1)
propene	OGOLEM, AMBER force field	GFN2-xTB (xtb 6.2.1)
water		PBEh-3c

binary systems

System	Generation	Optimization
acetonitril / (R)-butan-2-ol	OGOLEM	B3LYP-TZVP / BP86-SVP / B3LYP-SVP / BP86_TZVP
nmf_water	OGOLEM	BLYP-D3 def2-QZVP

ternary systems

System	Generation	Optimization
chloroform / methanol / water	OGOLEM, AMBER force field	xTB