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Channel: Gaussian – Dr. Joaquin Barroso's Blog
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Atom specifications unexpectedly found in input stream.

“Well, where else were they supposed to appear?” I was sent this error along with the previous question for a failed optimization. Apparently there is no answer in the internet (I quickly checked) so...

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Failure Reading NMR data in GaussView

There was this following message on a GIAO calculation when trying to open the file in GaussView5.0 (it opens successfully in ChemCraft) CConnectionGLOG::Parse_GLOG() Failure reading NMR data Line...

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Density Keyword in Excited State Calculations with Gaussian

I have written about extracting information from excited state calculations but an important consideration when analyzing the results is the proper use of the keyword density. This keyword let’s...

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Basis Set Superposition Error (BSSE). A short intro

Molecular Orbitals (MOs) are linear combinations of Atomic Orbitals (AOs), which in turn are linear combinations of other functions called ‘basis functions’. A basis, or more accurately a basis set,...

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Geometry Optimizations for Excited States

Electronic excitations are calculated vertically according to the Frank—Condon principle, this means that the geometry does not change upon the excitation and we merely calculate the energy required...

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Fixing the error: Bad data into FinFrg

I found this error in the calculation of two interacting fragments, both with unpaired electrons. So, two radicals interact at a certain distance and the full system is deemed as a singlet, therefore...

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Percentage of Molecular Orbital Composition – G09,G16

Canonical Molecular Orbitals are–by construction–delocalized over the various atoms making up a molecule. In some contexts it is important to know how much of any given orbital is made up by a...

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Population Analysis in the Excited State with Gaussian

To calculate what the bonding properties of a molecule are in a particular excited state we can run any population analysis following the root of interest. This straightforward procedure takes two...

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Undefined symbol, angle beta, card X

I kept getting this pesky error, with no apparent solution found online. It happened when copy-pasting coordinates from files in different platforms. I edited the input file many many times in Linux...

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Is your Wavefunction stable?

So you optimized your molecule, you found all real frequencies, you’re done! right? Well, maybe not. When molecules are well-behaved you probably can either use a restricted or an unrestricted method...

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