Single-point Energy Calculation Wrapper

Smart wrapper scripts to run single-point energy calculations and many-body decompositions painlessly

./singlepoint is the main code that calculates single-point energies.

./mbd.sh calls ./singlepoint to calculate single-point energies for subsystems, and then calculates many-body decompositions.

Setup

Energy calculator software can be customized. Default calculator is Orca 6.0.0, using DLPNO-CCSD(T)/aug-cc-pVTZ.

Option 1: To use the default software, you need to set up Orca 6.0.0:

1. Install OpenMPI 4.1.6 in ${HOME}/software/orca/openmpi-4.1.6/ (requried by Orca 6.0.0).

2. Install Orca 6.0.0 in ${HOME}/software/orca/orca_6_0_0_shared_openmpi416/. Orca executable orca should be located under this directory.

In ./singlepoint source code, you can find the following sections linking to your installs.

export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:${HOME}/software/orca/openmpi-4.1.6/lib"
export PATH="$PATH:${HOME}/software/orca/openmpi-4.1.6/bin"
export CALC_EXE="${HOME}/software/orca/orca_6_0_0_shared_openmpi416/orca"

Option 2: Alternatively, set up other energy calculator softwares.

You can use any custom softwares to calculate energies. You need to implement a <software.ini> file for new softwares. Custom <software.ini> for several other softwares, including Molpro, Q-Chem, Gaussian 09, are provided in ./template_software_ini/by_software/.

Basic Usage

To use ./singlepoint with the default software (Orca 6.0.0):

./singlepoint <structure.xyz> [<charge> [<multiplicity>]]

XYZ file can contain multiple structures and/or distinct systems (i.e. different atom composition in each frame). Same charge and multiplicity will be used for all frames.

To run calculations in parallel, simply launch multiple ./singlepoint <structure.xyz> jobs.

General Usage

Run ./singlepoint -h or ./mbd.sh -h to display usage messages. See ./examples/ for examples of running ./singlepoint and ./mbd.sh with custom softwares.

Video tutorial

Watch the video tutorial