LocalSCF
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.
