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).

  • Second-order generalized propagator (APMO-P2).

  • Generalized transition operator method (APMO-TOP2).

  • DFT.

  • Calculations using external potentials.

  • 1D, 2D and 3D APMO-HF and External potential calculations.

Geometry Optimizations

• • APMO-HF

  • APMO-MP2

  • FCI

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