hpc-gaussian

Generate a Gaussian input deck by validating Link 0 commands, route mapping, charge/multiplicity, and geometry blocks. This ensures consistent basis and method selection before executing quantum chemistry jobs.

Set up restart-safe Gaussian workflows by enforcing explicit checkpoint and restart policies across staged sequences. This applies to single-point, optimization, and frequency jobs to prevent data loss during long runs.

Manage Gaussian checkpoint files by applying explicit checkpoint policies and scratch management during HPC cluster submission. This handles artifact tracking and post-processing across local and high-performance computing environments.

Gaussian calculations fail when charge and multiplicity values are inconsistent in the input deck. Validate the geometry block and route section to ensure proper Link 0 handling and parameter consistency before execution.

Automate Gaussian quantum chemistry workflows by generating validated input decks, applying checkpoint policies, and mapping cluster submission. This coordinates single-point, optimization, and frequency jobs across local and HPC environments.

Explicit checkpoint policies are needed for Gaussian single-point and frequency calculations to ensure restart-safe execution. Enforce staged workflows with proper Link 0 handling before long runs to manage artifacts and prevent restart errors.