TURBOMOLE

class TURBOMOLE

This interface supports energy and gradient evaluations with the TURBOMOLE electronic structure package

An TURBOMOLE Theory object can be specified as follows:

my_frag = Fragment(...)

my_theory = TURBOMOLE(frag=my_frag,
                 method='dft',
                 functional='b-lyp',
                 basis='SVP',
                 ...)

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

General options

nprocs: (default: 1) Number of processors for parallel execution.

Method options

use_ri: (default: 'False') Use RI approximation. If yes, an auxiliary basis set must be specified using auxbasis.

user_control: (default: 'None') Path to a user defined CONTROL file. Note: must not be named CONTROL (in either upper or lower case). The user supplied control file will not be overwritten and will instead be copied to a TURBOMOLE control file, which then may be overwritten by TURBOMOLE. For additional information on control files, please refer to the TURBOMOLE manual

Basis set options

basis: (default: 'SVP') Basis set specified using the TURBOMOLE format. May also be used to provide the $atoms section of the TURBOMOLE control file; this allows for the user to use different basis sets centred on each atom, define Effective Core Potentials for atoms or assign point charges to nuclear centres.

SCF options

convergence: (default: '8') SCF convergence criterion. (See TURBOMOLE manual for more details)

Density Functional Theory (DFT) options

functional: (default: 'b-lyp') The functional specified using the TURBOMOLE format.

grid: (default: 'medium') DFT integration grid size.