Computational Chemistry (DFT) Server Setup
Setting up ORCA, Psi4, or Gaussian on a Linux server is painful. I handle the complete installation and environment configuration. I configure the parallel processing (MPI) so you can run Geometry Optimizations and Single Point Energy calculations efficiently on your hardware.
Your Personal HPC Admin.
Don’t waste weeks reading installation manuals. I set up your Computational Chemistry environment for maximum performance.
Includes:
- Software Install: Installation of ORCA, Psi4, or GROMACS on Linux (Ubuntu/CentOS).
- MPI Configuration: Tuning OpenMPI so calculations use all CPU cores effectively (Parallel processing).
- Input Templates: I provide a standard input file template (.inp) to verify the installation works.
- Visualization Tools: Setup of Avogadro or ChemCraft for viewing output files.
Note: You must possess the license for any proprietary software (like Gaussian). ORCA/Psi4 are free for academic use.
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