Automate Gaussian quantum chemistry calculation setup, execution, and output management.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill gaussian
Please help me install this Agent Skill. Skill: gaussian Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gaussian Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill gaussian
Gaussian calculations often require manual setup and careful management of input, workflow steps, and outputs, making molecular QC workflows error-prone and time-consuming.
Prepare a Gaussian input file for a small molecule and run a geometry optimization.
High-intent search queries and answers about installing and using this skill.
This workflow automates Gaussian input file generation for opt and freq keywords, streamlining quantum chemistry calculations. It automatically configures geometry optimization and vibrational frequency analysis for molecular systems to reduce manual setup errors.
The best way to manage Gaussian workflows on HPC clusters is by automating resource allocation, license compliance, and file checkpointing. This ensures proper execution of post-HF and hybrid functional calculations across your high-performance computing environment.
Yes, you need a licensed Gaussian installation on your HPC cluster to run post-HF and hybrid functional calculations. The workflow enforces license compliance and proper resource allocation before executing quantum chemistry tasks.
Yes, you can use custom basis sets for transition state searches by specifying ts keywords in your input generation. This allows precise configuration of molecular quantum chemistry calculations for reactive systems requiring specific basis set definitions.
Gaussian frequency calculations fail without proper file checkpointing because intermediate molecular geometry data is lost during HPC execution. Automating checkpoint file management ensures post-HF and opt workflow steps execute sequentially without data corruption.
felixboehmPerform quantum chemistry and molecular modeling calculations through a Python API.
Hello-QMCompute vibrational frequencies, IR intensities, and thermochemistry for molecular systems using ORCA.
xjtulycCompute HF, DFT, MP2, and CCSD(T) single-point energies for molecular systems.
learningmatter-mitCompute single-point DFT energies for molecular structures via ORCA.
