Questions tagged [gaussian]

For questions related to the Gaussian electronic structure program

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Using “soft” constraints / bias in geometry optimization?

I study molecules weakly bound to nanoclusters and surfaces. During geometry optimization, I often run into problems like for example a small metal cluster behave nicely and has a given, stable ...
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Two-stage unbinding & binding energies with DFT

I'm trying to calculate the stability of the product of a coordinate bonding process of molecules A and B in the polarizable continuum solvent model (PCM, solvent set to water). I'm getting energies ...
4
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How can I calculate and plot the Molecular orbitals (MO's) from the Gaussian wavefunction file?

This a follow-up question to my previous question. And as per the answer one could create M.O orbitals from the primitives. As a new user of Gaussian, is there any method (or algorithm) to followed so ...
2
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Emission and absorption UV-Visible spectrum using GAUSSIAN-09

I am currently studying the UV-visible spectrum of ethylene using GAUSSIAN-09, I optimized the ground state(# opt b3lyp/6-31g geom=connectivity) then use the logfile to calculate the energy without ...