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Some software trickery…
This post will become updated continuously in order to include as much of these useful tips as I find along the way, so if you are interested please subscribe so you don’t have to visit often. Some are...
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Article 2
joaquinbarroso:This is the first time I reblog a post from a fellow computational chemist and the reason why I do it is because of its beautiful simplicity and usefulness. Given the scope this blog has...
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If a .fchk file wont open in GaussView5.0
I’ve found the following error regarding the opening of .fchk files in GaussView5.0. CConnectionGFCHK::Parse_GFCHK() Missing or bad data: Alpha Orbital Energies Line Number 1234 The error is prevented...
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Some .fchk files wont open in GaussView5.0 (Update)
A couple of weeks ago I posted a solution for a common error regarding .fchk files that will display the error below when opened with GaussView5.0. As I expected, this error has to do with the use of...
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Restarting Calculations from rwf Files – Gaussian
Having a long calculation terminated just because it ran out of time in the queue is very frustrating; even more so if restarting it from the last accesible point is hard to do. I have recently...
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Comparing the Relative Stability of Non-Equivalent Molecules
How do you compare the stability of two or more compounds which differ in some central atom(s)? If you simply calculate the energy of both compounds you get a misleading answer since the number of...
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The ‘art’ of finding Transition States Part 1
Guillermo Caballero, a graduate student from this lab, has written this two-part post on the nuances to be considered when searching for transition states in the theoretical assessment of reaction...
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The “art” of finding Transition States Part 2
Last week we posted some insights on finding Transitions States in Gaussian 09 in order to evaluate a given reaction mechanism. A stepwise methodology is tried to achieve and this time we’ll wrap the...
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Quick note on WFN(X) files and MP2 calculations #G09 #CompChem
A few weeks back we wrote about using WFN(X) files with MultiWFN in order to find σ-holes in halogen atoms by calculating the maximum potential on a given surface. We later found out that using a chk...
View Articlefchk file errors (Gaussian) Missing or bad Data: RBond
We’ve covered some common errors when dealing with formatted checkpoint files (*.fchk) generated from Gaussian, specially when analyzed with the associated GaussView program. (see here and here for...
View ArticleAtom 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...
View ArticleFailure 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...
View ArticleDensity 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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