Q-Chem features a number of methods to apply pressure to a chemical system during a geometry optimization or an AIMD simulation.1070 The following methods are implemented:
|Hydrostatic Compression Force Field (HCFF)1067||Section 9.4.2|
|eXtended Hydrostatic Compression Force Field (X-HCFF)1069||Section 9.4.3|
|Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP)997||Section 9.4.4|
To invoke one of these methods, set DISTORT = TRUE in the $rem section. By setting the $rem variable scf_final_print = 1, the energy contribution due to pressure is printed in the output.
The parameters of the jobs are set via options specified in the $distort input section. The format of the $distort section is analogous to the $rem section:
$distort <Keyword> <parameter/option> $end
Note: The following job control variables belong only in the $distort section. Do not place them in the $rem section.