MNDO

class MNDO

This interface supports energy and gradient evaluations with the MNDO semi-empirical electronic structure package developed by the group of Walter Thiel at MPI Muelheim.

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

Note

MNDO is a semi-empirical code, so the interface will ignore some QM keyword options that are not applicable e.g. basis, ecp, functional.

An MNDO Theory object can be specified as follows:

my_frag = Fragment(...)

my_theory = MNDO(frag=my_frag,
                 method='am1',
                 ...)

which would then be called as theory=my_theory in subsequent tasks (see Tasks).

General options

method

(default: mndo) Semi-empirical method to use, e.g. mndo, am1, pm3, om2.

SCF options

accuracy

(default: medium) SCF accuracy setting. high sets SCF convergence to 10^-8 eV. veryhigh sets SCF convergence to 10^-10 eV.