The geometric structure was optimized using the DFT method in Gaussian 09 software. Meanwhile, the STM simulation was carried out using NWchem software.
I want the STM simulation visualization to be rotated so that the results match the visualization in the optimized structure. Finally, the interpretation can be more interesting to look at and read.
The parameters used in the STM simulation are as follows
(a) the set of distance between the nuclei and the tip is 0.7 - 0.0 = 0.7 Angstrom
(b) the set of the bias voltage is -3 Volt
(c) the set of Z coordinate is 1.2 Angstrom
#quantumcomputational #computationalstudy #densityfunctionaltheory #dft #dftstudy #stmsimulation #gaussian09 # nwchem #multiwfn
Unfortunately, there is no way to directly rotate this map in Multiwfn. There are two solutions: (1) Use image editor program to manually rotate selected region.
(2) Properly rotate the molecule using molecular geometry editor (e.g. GaussView, Avogadro, Gabedit...), so that the orientation of the molecule is appropriate with respect to Cartesian axis, and then perform a single point task to yield wavefunction file, then use Multiwfn to simulate STM map again.
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