| psi3 | Quantum Chemical Program Suite | Mehr ... |
PSI3 is an ab-initio quantum chemistry program. It is especially designed to
accurately compute properties of small to medium molecules using highly
correlated techniques.
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It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
* Complete active space SCF (CASSCF)
* Coupled-cluster singles doubles (CCSD)
* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
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Additionally, it can compute energies for the following methods:
* Unrestricted open shell Hartree-Fock (UHF)
* Closed/open shell Moeller-Plesset pertubation theory (MP2)
* Closed shell linear R12 Moeller-Plesset pertubation theory (MP2-R12)
* Multireference configuration-interaction (MRCI)
* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
* Second-order approximate coupled-cluster singles doubles (CC2)
* Closed shell and general restricted open shell equation-of-motion coupled-
cluster singles doubles (EOM-CCSD)
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Further features include:
* Flexible, modular and customizable input format
* Excited state calculations with the CC2, EOM-CCSD, CASSCF and MRCI methods
* Internal coordinate geometry optimizer
* Harmonic frequencies calculations
* One-electron properties like dipole/quadrupole moments, natural orbitals,
electrostatic potential, hyperfine coupling constants or spin density
* Utilization of molecular point-group symmetry to increase efficiency |
