Thank you so, so much! It may be hard for beginners to extract useful data from Gaussian's output, but you make it so simple. If you could make more videos like this, showing how to get another properties, that would be great. Good job!
What's the meaning of such huge values like, e.g., -242114.896 kcal/mol for naphthalene by B3LYP/6-311++G(d,p)? Is it related to an exothermic process?
Dear Prof., hi. You are working nicely and enthusiastically. Make a video explaining how to choose the appropriate hybrid functional & basis set for specific transition metals for inorganic clusters like [XM12O40]n-, Polyoxometalates (POMs) are clusters of units of oxoanions of transition metals, such as Mo, W, V and Nb.
It is realy usefull. Nice explanation. I watch your video several times. Thanks a lot. Do you have examples on stability constants for metal complexes? Thanks a lot
Do you have any idea how to visualize EPR and NMR results using Gaussian. I get the values but I can't get a graph and I have tried everything! I use chemcraft and gaussian 09.
how to calculate polarizability(alpha) and hyperpolarizibility(beta) ...i have used the keyword polar to calculate alpha and beta values but i didnt get any of them
Although not always deal with these two compounds (Naf and Azu), it was possible to realize that the average of the absolute and relative errors are +/- 7.68 and 22% for AM1 model. In this article, five different models were used (small number compared to all possible models that exist or will exist). In the face of numerous options to calculate theoretically the heat of formation and the impossibility of performing experimentally considers appropriate to use basic tools of statistics to assess the five processes when obtaining results should not be too need? (after all for various compounds is impossible to predict when a researcher will have interest to evaluate the compound that interests us today) Based on what I see error always will occur from computational methods, but its usefulness is huge when the experimental procedures are not feasible or delayed, I believe that for chemistry intusiastas the statistical observation of a set of data would be a route to certain decision-making as it would reduce the number of trial and error to achieve a practical result. For example, instead of obtaining all computational data for the reaction may use an existing and already fraction table and other computationally obtained.
I want to calculate bond dissociation energy for para substituted ethyl benzene derivatives... Can we calculate it by gaussian? If yes then please guide me how to do it. Thanks in advance
Possible, but definitely not easy. I know several group that have tried to model alkoxide rxn in water to form the related oxide and this is much harder than my simple example. Primarily because it forms a solid oxide (e.g., TEOS and water to form SiO2) and this is hard to model. Gaussian does have periodic boundary conditions but often this rxn form glasses not crystals.
Unfortunately, Gaussian 09 and GaussView 5 is NOT freeware. We have a site license at ASU for mac, pc and linux. However, in general this is not freeware and cannot be used without purchasing the software AND it is expensive. freechemical.info is a website provides some freeware options. I like NWchem, Gamess and a few other ab initio software packages. However, I have never found any good GUI for front-end molecule building.
Jeff, good night! I hope you can save me from this one (I'm sorry, I'm from Brazil and my english sucks) My gaussview, when i try to calculate, doesn't do it! The buttom of submit isn't able to click on it. What do I do?? Thanks a lot anyway, your video is awesome!
Olá, eu estou na área computacional recentemente, sabe me dizer se a energia de gibbs utiliza do msm critério. Pega o valor de correção x unidade que cosigo já o energia livre?
I have been watching so many videos for almost a year, this gave me a clear idea about calculation. Thank you very much :)
Thank you so, so much! It may be hard for beginners to extract useful data from Gaussian's output, but you make it so simple. If you could make more videos like this, showing how to get another properties, that would be great. Good job!
This is very informative. Thank you!
What's the meaning of such huge values like, e.g., -242114.896 kcal/mol for naphthalene by B3LYP/6-311++G(d,p)? Is it related to an exothermic process?
time 7:32 multiplying by two hundred ??
Thank you for your explanation!
Interesting. I wonder whether it is possible to model the thermal decomposition of a metal alkoxide to give the related oxide.
how can we solve 2070 error in Gaussian 09?
Dear Prof., hi. You are working nicely and enthusiastically. Make a video explaining how to choose the appropriate hybrid functional & basis set for specific transition metals for inorganic clusters like [XM12O40]n-, Polyoxometalates (POMs) are clusters of units of oxoanions of transition metals, such as Mo, W, V and Nb.
please , help me how to do a luminescence spectra for transition metals complexes using gaussian program
hi I was wondering how you are able to use gauss view on MacBook ?
It is realy usefull. Nice explanation. I watch your video several times. Thanks a lot. Do you have examples on stability constants for metal complexes?
Thanks a lot
hey sir how we can find the electrical conductivity by the Guassian data?
Fantastic video. Thanks for the help
Can you tell me how can I find the vibronic coupling in triatomic molecules by Gaussian 09 program ?
This is very helpful. Thank you!
Would you please do a Gaussian sim for emission spectra in IR?
Is theoretical calculation possible for solid state CD spectra?
thanks to explain .. can you make video to find optical properties such as refractive index and Dielectric constant in Gaussian 09
Do you have any idea how to visualize EPR and NMR results using Gaussian. I get the values but I can't get a graph and I have tried everything! I use chemcraft and gaussian 09.
Hi, is there a way to run same job (e.g optimization) on more than one molecule at thesame time?
Please make a detailed video on calculation of Bond Dissociation Energy.
Thank you
how to calculate polarizability(alpha) and hyperpolarizibility(beta) ...i have used the keyword polar to calculate alpha and beta values but i didnt get any of them
Although not always deal with these two compounds (Naf and Azu), it was possible to realize that the average of the absolute and relative errors are +/- 7.68 and 22% for AM1 model. In this article, five different models were used (small number compared to all possible models that exist or will exist). In the face of numerous options to calculate theoretically the heat of formation and the impossibility of performing experimentally considers appropriate to use basic tools of statistics to assess the five processes when obtaining results should not be too need? (after all for various compounds is impossible to predict when a researcher will have interest to evaluate the compound that interests us today) Based on what I see error always will occur from computational methods, but its usefulness is huge when the experimental procedures are not feasible or delayed, I believe that for chemistry intusiastas the statistical observation of a set of data would be a route to certain decision-making as it would reduce the number of trial and error to achieve a practical result. For example, instead of obtaining all computational data for the reaction may use an existing and already fraction table and other computationally obtained.
Can we build complex proteins?
hay
i was wondering if you can tell how to generate cube file from a .chk file to calculate density and potential.
between experrmintly and theoretical how to calculate results experiment of ka in this Gaussian or compere
Its an excellent tutorial..i am in need of a tutorial explaining the interpretation of nmr from gaussian 09 and comparing it with a experimental one
+neeraj misra , Are you get clear knowledge with nmr interpretation. Can you please say something about nmr interpretation with experimental spectrum.
I have some problem with my system. Can you please sent the clear link to me. And how to interpret nmr with experimental one.
I want to calculate bond dissociation energy for para substituted ethyl benzene derivatives... Can we calculate it by gaussian? If yes then please guide me how to do it.
Thanks in advance
can we calculate energy of collision of ions?
is it possible to get the excel file?
Possible, but definitely not easy. I know several group that have tried to model alkoxide rxn in water to form the related oxide and this is much harder than my simple example. Primarily because it forms a solid oxide (e.g., TEOS and water to form SiO2) and this is hard to model. Gaussian does have periodic boundary conditions but often this rxn form glasses not crystals.
Thank you so much. It is easy to understand
are there any free link to download the software please
Hi sir I run one job it shows error 2070
How to resolve
Unfortunately, Gaussian 09 and GaussView 5 is NOT freeware. We have a site license at ASU for mac, pc and linux. However, in general this is not freeware and cannot be used without purchasing the software AND it is expensive. freechemical.info is a website provides some freeware options.
I like NWchem, Gamess and a few other ab initio software packages. However, I have never found any good GUI for front-end molecule building.
Nice Work. Could you please tell me how to get free Gaussian View 09 on my mac? I could not find that version at all.
Jeff, good night! I hope you can save me from this one (I'm sorry, I'm from Brazil and my english sucks) My gaussview, when i try to calculate, doesn't do it! The buttom of submit isn't able to click on it. What do I do?? Thanks a lot anyway, your video is awesome!
Olá, eu estou na área computacional recentemente, sabe me dizer se a energia de gibbs utiliza do msm critério. Pega o valor de correção x unidade que cosigo já o energia livre?
Thanks a lot sir
can you help me to get gaussian softwere?
me too plis
@@DJruiz12 I have bought it
Thank you
I am student in PHD , from Iraq , I need papers in vibronic coupling , Renner _Teller effect by Gaussian09 .
thank you for your effort
i need calcul the enthalpie
Si3H8 can you help m
e
hi :)
How can i find the setup of Gaussian09 ?? who can help me ?
I need it :(
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