CCMSI is an interdisciplinary research and education centre advancing computational chemistry through the development of reliable, scalable methodologies and their application to systems ranging from model molecules to large biomolecules.
Established with support from the National Science Foundation (NSF) through the CREST program, the Centre integrates high-performance computing with rigorous theory, transparent reporting, and professional training for graduate and undergraduate researchers.
We design, assess, and disseminate computational methodologies that balance accuracy with efficiency, enabling robust predictions across chemical and biochemical systems. Benchmarking protocols emphasize convergence behavior, basis-set effects, and error estimation.
CCMSI supports graduate and undergraduate trainees with seminars, workshops, and summer research projects. Students gain experience with input preparation, output interpretation, visualization, and best practices for reproducibility and data stewardship.
Where permissible, we share protocols, scripts, and didactic materials to facilitate verification and extension by the community, while observing licenses, data-use agreements, and publisher policies.
NVSCC provides visualization of molecular structures and trajectories with support for GAUSSIAN and GAMESS output, network-enabled workflows, step-by-step optimization animation, and options for custom interfaces. See the dedicated page for details and historical platform notes.
Explore NVSCC DetailsInterested in computational chemistry? Core themes include prediction of electric response properties in conjugated chains, molecular dynamics of ureic compounds, conformational analysis of esters and amides, and studies of interactions between nucleic-acid bases and polar solvents.
Explore our education pages to learn how CCMSI integrates coursework, mentoring, and research experiences. We emphasize careful documentation, transparent methods, and responsible results interpretation.
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CCMSI partners with academic groups and industry research teams. Collaboration agreements emphasize data integrity, authorship transparency, and well-defined success criteria.
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We host regular events covering electronic-structure theory, molecular dynamics, and more. Materials are updated as software evolves, with attention to licensing and citation practices.
Attend an EventCCMSI launched a focused seminar series on the prediction of polarizabilities and hyperpolarizabilities in conjugated systems. Sessions examine trade-offs among correlated wave-function methods and density-functional approaches, as well as error sources tied to basis-set selection and numerical thresholds.
Participants review validation strategies and literature comparisons aimed at transparent reporting.
This workshop covered profiling tools, I/O strategies, and MPI/OpenMP configurations to improve throughput for large ab initio calculations.
CCMSI invites applications for summer research opportunities. Projects emphasize method implementation, analysis, and scientific writing.