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1. #Analize stoichiometry chemdraw ultra 12 64 Bit
2. #Analize stoichiometry chemdraw ultra 12 code
3. #Analize stoichiometry chemdraw ultra 12 series
4. #Analize stoichiometry chemdraw ultra 12 free

Inverted reduced A of dimension 497 with in-core refinement.Įnd of Minotr Frequency-dependent properties file 721 does not exist.Įnd of Minotr Frequency-dependent properties file 722 does not exist.įorm MO integral derivatives with frozen-active canonical formalism. #MaxDisk=4000GB # freq rmp2=full/6-311+g(2d,2p) geom=connectivity test Will use up to 12 processors via shared memory. Without an error the calculations ends at the same point (just before the population analysis would start):Įntering Gaussian System, Link 0=/Applic.PALMA/gruppen/q0grimme/g09/g09 The calculation works for about 2 days and generates a combined scratch-file size of about 258 GB (splitted files). # freq rmp2=full/6-311+g(2d,2p) geom=connectivity test However, all subsequent frequency calculations using optimized geometries crash.

#Analize stoichiometry chemdraw ultra 12 64 Bit

Works fine with the Linux 64 Bit G09 (Revision A.02) version. Geometry optimization for neutral and sodiated species using e.g.

I try to calculate sodium cation affinities with MP2=Full. I don’t clearly know how are the anlysi are done and what are the differences.

#Analize stoichiometry chemdraw ultra 12 series

I compared the outputs there is two series of normal analysis. Now, I understood that I need normal mode analysis using HPmodes syntax to feed the code. Then, I shifted to source code, FCClasses to follow up.

#Analize stoichiometry chemdraw ultra 12 code

However, the code is error prone! I got alot of error message without any documentation. I want to compute the vibronic spectra of some dyes. I would be grateful if you could explain me the difference between the normal analysis done using HPmodes and without that. One other thing, try to summarize your questions in a coherent way and please do not post entire output files! I don’t have the time to check them in their entirety.

#Analize stoichiometry chemdraw ultra 12 free

Feel free to reply to any comment you think you might have an answer to because the thing is, I don’t have all the answers (I wish I did, trust me). Please use tags at the begining of your comment, e.g.: #convergencefailure #visualization #gaussianerror or whatever you might think could help me, and others, to quickly find an answer to your queries. Therefore I open this new page for all those questions you have! I don’t intend to have a repository like the one on the CCL, of course, but at least we could organize the info and make it readily available for those who might need it in the end, that is what we do as scientists, right? Sometimes I get interesting questions that don’t quite fit into any of the existing topics already discussed within the blog and my obsessive/compulsive nature tells me that getting this questions in a random part/page/post of the blog doesn’t look quite neat either.