GDMA 2.3.3_20230603-GCC-12.3.0

The GDMA program carries out Distributed Multipole Analysis of wavefunctions calculated by the Gaussian system of programs or the Psi4 package, using the formatted checkpoint files that they can produce. The result is a set of multipole moments at sites defined by the user (usually at the positions of the atomic nuclei) which, given an accurate wavefunction, provide an accurate description of the electrostatic field of the molecule.

Accessing GDMA 2.3.3_20230603-GCC-12.3.0

To load the module for GDMA 2.3.3_20230603-GCC-12.3.0 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load GDMA/2.3.3_20230603-GCC-12.3.0

BEAR Apps Version

2023a

Architectures

EL8-emeraldrapids — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two parts: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the GDMA website.

Dependencies

This version of GDMA has a direct dependency on: GCC/12.3.0

Required By

This version of GDMA is a direct dependent of: mol-CSPy/v1.1.4-foss-2023a

Last modified on 27th November 2025