# A Fortran 90 Hartree-Fock program for one-dimensional periodic π-conjugated systems using Pariser-Parr-Pople model

@article{Kondayya2012AF9, title={A Fortran 90 Hartree-Fock program for one-dimensional periodic $\pi$-conjugated systems using Pariser-Parr-Pople model}, author={Gundra Kondayya and Alok Shukla}, journal={Comput. Phys. Commun.}, year={2012}, volume={183}, pages={677-689} }

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## References

SHOWING 1-10 OF 151 REFERENCES

A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser-Parr-Pople model

- Computer ScienceComput. Phys. Commun.
- 2010

Exact-exchange Hartree–Fock calculations for periodic systems. I. Illustration of the method†

- Physics
- 1980

A scheme is presented for performing linear-combination-of-atomic-orbitals (LCAO) self-consistent-field (SCF) ab initio Hartree–Fock calculations of the electronic structure of periodic systems. The…

Large-scale correlated calculations of linear optical absorption and low-lying excited states of polyacenes: Pariser-Parr-Pople Hamiltonian

- Physics, Chemistry
- 2007

We present large-scale correlated calculations of the linear optical absorption spectrum of oligo-acenes containing up to seven benzene rings. For the calculations we used the Pariser-Parr-Pople…

Band to correlated crossover in alternating Hubbard and Pariser-Parr-Pople chains: Nature of the lowest singlet excitation of conjugated polymers.

- Physics, ChemistryPhysical review letters
- 1993

Strong fluorescence is associated with a lowest singlet excitation S 1 that is dipole allowed, on the band side, while S 1 becomes two-photon allowed on the correlated side.

Theory of nonlinear optical properties of phenyl-substituted polyacetylenes

- Materials Science
- 2004

In this paper we present a theoretical study of the third-order nonlinear optical properties of poly(diphenyl)polyacetylene (PDPA) pertaining to the third-harmonic-generation process. We study the…

WAVE-FUNCTION-BASED CORRELATED AB INITIO CALCULATIONS ON CRYSTALLINE SOLIDS

- Chemistry
- 1999

We present a wavefunction-based approach to correlated ab initio calculations on crystalline insulators of infinite extent. It uses the representation of the occupied and the unoccupied (virtual)…