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LocalSCF is a variational linear scaling quantum-mechanical method implemented at present in a semi-empirical framework. It is designed for fast electronic structure calculations of large, complex proteins.

The program utilizes the standard NDDO approach and supports the MNDO, AM1, PM3, and PM5 semi-empirical Hamiltonians in the sp-basis. Transition metal series are supported in the spd-basis with the respective Hamiltonians. The program performs closed-shell RHF energy calculations and geometry optimizations in gas phase and can incorporate solvent effects using the COSMO continuum solvent model.

Properties calculated:

Two general types of calculations are possible using LocalSCF, yielding the listed properties, respectively:

  • Single-Point Energy:

    • Heat of Formation.

    • Partial Charges.

    • Dipole Moment.

  • Geometry Optimization:

    • Atomic Coordinates.

    • Gradient.

    • Heat of Formation.

    • Partial Charges.

    • Dipole Moment.

To find more information please see standalone version of LocalSCF.