QM program interfaces

The interfaces to the QM programs are

TeraChem

engine_name
terachem
requirements
set TeraChem_COMMAND to the TeraChem execution command.

Notes:

The default runs a HF-D3(BJ)/6-31G calculation.

ORCA

engine_name
orca
requirements
set ORCA_COMMAND to the ORCA execution command.

Notes:

For parallel execution of ORCA the ``ORCA_COMMAND`` should contain
the full path to the `orca` binary.

Gaussian

engine_name
gaussian

requirements

Notes:

The default runs...

Turbomole

engine_name
turbomole
requirements
same as for turbomole itself

Notes:

The default runs BP86/def2-SV(P) calculations.
only RI-J calculations.
quantum.method sets the DFT functional.
quantum.basis sets the AO basis set.

MOPAC

engine_name
mopac
requirements
set MOPAC_COMMAND to the mopac execution command.

Notes:

default runs PM7

GFN-xTB

engine_name
xtb
requirements
set XTBHOME to the installation directory.

Notes:

The default runs GFN2-xTB (-gfn2 option)

example using non-default GFN1-xTB:

qr.refine model.pdb model.mtz quantum.engine_name=xtb quantum.method='-gfn1 -gbsa h2o -etemp 500'

ANI

engine_name
ani

requirements

Notes

TORCHANI

engine_name
torchani

requirements

Notes

qm_addon

This helper functionality adds dispersion (DFT-D3) and/or BSSE (gCP) corrections to another interface.

Examples:

DFT-D3 dispersion correction

adds "-D3(BJ)" to B3LYP calculations. Functional needs to parametrized and "-bj or -zero" needs to be specified:

qr.refine [usual options] quantum.qm_addon=dftd3 quantum.qm_addon_method="b3-lyp -bj"

The qm_addon_method string will be handed down the dftd3 program as -func <qm_addon_method>

gCP BSSE correction

adds "gCP correction for HF/6-31G" to any QM results. Basis sets needs to parametrized. Will output an error if a basis is not available (overview of parameter sets available if calling "gcp -h"):

qr.refine [usual options] quantum.qm_addon=gcp quantum.qm_addon_method="hf/631g"

The qm_addon_method string will be handed down the gcp program as -l <qm_addon_method>

gCP and DFT-D3 together

If both correction should be applied at the same time (qm_addon=gcp-d3) then string input for each programs need to be separated by a plus (+) sign where the gcp string is given first:

qr.refine [usual options] quantum.qm_addon=gcp-d3 quantum.qm_addon_method="hf/631g+b3-lyp -bj"

The dftd3 and gcp programs need to be installed separately and can be obtained from Prof. Grimme (https://www.chemie.uni-bonn.de/pctc/mulliken-center/software) The gCP and D3 corrections are described herein:

  1. Kruse,S. Grimme J. Chem. Phys. 136 , 154101 (2012) https://doi.org/10.1063/1.3700154
  1. Grimme, J. Antony, S. Ehrlich, H. Krieg J. Chem. Phys. 132, 154104 (2010) https://doi.org/10.1063/1.3382344