Chemistry software included

Ghemical

Jmol

MPQC

• Closed shell, unrestricted and general restricted open shell Hartree-Fock energies and gradients
• Closed shell, unrestricted and general restricted open shell density functional theory energies and gradients
• Second order open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies.
• Second order closed shell Møller-Plesset perturbation theory energies and gradients.
• Second order Møller-Plesset perturbation theory including an R12 correlation factor using an auxilary basis set [(ABS) MP2-R12]. Energies of closed-shell systems are supported.
• Robust internal coordinate geometry optimizer that efficiently optimizes molecules with many degrees of freedom. Nearly arbitrary internal coordinate constraints can be handled.

Open Babel

PSI3

• Arbitrarily high angular momentum levels in integrals and derivative integrals. (Up to k-type functions have been tested.)
• Coupled cluster methods including CCSD and CCSD(T) with RHF, ROHF, UHF, and Brueckner orbitals.
• Determinant-based CI including CASSCF, RAS-CI, and Full CI.
• Multithreaded integral-direct SCF, MP2, and MP2-R12.
• Excited state methods: CIS, CIS(D), RPA, and EOM-CCSD.
• Analytic energy gradients for CCSD with RHF, ROHF, and UHF orbitals.
• Coupled cluster linear response methods for static and dynamic polarizabilities and optical rotation.
• Diagonal Born-Oppenheimer correction (DBOC) for RHF, ROHF, UHF, and CI wave functions.

Rasmol

XDrawChem