LSDalton

class LSDalton

This interface supports energy and gradient evaluations with the LSDalton electronic structure package (version 2020 or later)

As a QM interface, the options described in QM interfaces are available, as well as the LSDalton specific options outlined below.

For example, an LSDalton Theory object can be specified as follows:

my_frag = Fragment(...)

my_theory = LSDalton(frag=my_frag,
                     method='hf',
                     basis='3-21g',
                     ...)

which would then be called as theory=my_theory in subsequent tasks.

General options

auxbasis: (default: '') Auxillary basis set name

harmonic

Allowed values:

True: (default) Use spherical harmonic basis functions (as opposed to Cartesians)
False: Not to use spherical harmonic basis functions

scalapack

Allowed values:

False: (default) Not to use ScaLAPACK

True: Use the ScaLAPACK linear algebra library for parallel diagonalisation. LSDalton must be compiled with ScaLAPACK enabled

SCF options

convdyn

Allowed values:

'standard': (default) Standard SCF convergence criterion
'tight': Tight SCF convergence criterion
'sloppy': Sloppy SCF convergence criterion