Psi4 1.0 Now Available!

After much hard work to put in new features, add more workflow automation, and fix bugs, the Psi4 team is happy to announce Psi4 1.0. For your convenience, we have binary distributions for both Linux and Mac, so you don’t have to build it yourself. We have interfaced to several external libraries, including libEFP, PCMSolver, CheMPS2 (and we’ve updated the WebMO interface). Psi4 features efficient, density-fitted versions of numerous methods, including Hartree-Fock, MP2, MP3, CCSD(T), SAPT, CASSCF, and RASSCF. Scalar relativistic corrections are available via X2C. Orbitals can be exported to MOLDEN or passed to another module via a new user-accessible Wavefunction object. Release notes and downloads are available

Note the “experimental” tag on the Mac binary installer. The executable of the Mac binary is sound, and If the installer runs and the linking tests pass for you then all’s well. There are ways that your runtime environment (e.g., PATH, envvar) can be incompatible with the binary. We haven’t found and counteracted all of those ways yet, hence the “experimental” tag.

Congratulations and many thanks to everyone involved!