Features

In order to study NQE with a method that goes beyond the BOA, we have developed the LOWDIN Software package. This code is the result of the fusion of the Any Particle Molecular Orbital (APMO) and PARAKATA software packages. As a result, this code is capable of performing:

Any particle molecular orbital theory (APMO).

• • Hartree-Fock (APMO-HF) (RHF, UHF and ROHF).

  • Second order Moller-Plesset (APMO-MP2).

  • Generalized propagator theory (PT2, PT3, PP3, RENPP3, OVGF).

  • DFT.

  • Configuration Interaction (CIS, CISD, CIST, CISDTQ, FCI)

  • Calculations using external one-body potentials.

Geometry Optimizations

• • APMO-HF

  • APMO-MP2

Electron propagator theory (EPT)

• • Koopmans theorem

  • Second-order propagator (EP2)

  • Partial third order (P3)

  • Transition operator method (TOEP2)

  • Resolution of identity handling of integrals

  • Reduction of active virtual space 

Auxiliary density perturbation theory (ADPT)

• • Polarizabilities

  • Electronic Fukui functions

  • Nuclear Fukui functions