Psi4
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Free open-source quantum chemistry software
More resources on Theoretical & Computational Chemistry
ORCA Forum
Community for computational chemistry discussions and tutorials
The Basis
Happiness. Listen to caller's personal dramas four times each week. With new questions answered every segment, and an occasional short interview, this is The Rational Basis of Happiness (r) radio show hosted by Dr. Ellen Kenner, a private practice clinical psychologist. She will take your calls and questions on any personal issue! Call anytime, toll free 877-Dr-Kenner or visit drkenner.com (where you can also download free chapter one of her serious relationships guidebook) HOW TO ASK A QUESTION: Visit DrKenner.com for more information. PODCASTS FROM PAST YEARS are at drkenner.com
theochem.org
Theochem.org is a resource hub for theoretical and computational chemistry, featuring tutorials, lectures, and reference material on quantum chemistry methods, molecular modeling, and related topics. It also provides links to software tools and practical exercises to apply these methods.
molssi.org
MolSSI.org is the Molecular Sciences Software Institute, a nonprofit that advances software development for computational chemistry and molecular sciences. The site provides educational resources, tutorials, software standards and best practices, and connections to open-source projects, tools, and internship opportunities for researchers and developers.
cccbdb.nist.gov
CCCBDB (Computational Chemistry Comparison and Benchmark Database) from NIST is a searchable database of computed gas-phase thermochemistry data for molecules and radicals linked to quantum-chemistry methods. It provides calculated energies, enthalpies of formation, vibrational frequencies and zero-point energies, heat capacities, and benchmark data across various levels of theory and basis sets, with downloadable datasets.