Gaussian 16-how to apply M062X/6-31+G** level?

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Is it possible to optimize a structure using one level of theory and calculate energy values in different level of theory and basis set(Gaussian) ?

Really appreciated if any one can add some insight on this question I have. I want to optimize organic molecule using m062x level of theory and calculate energy values of that optimized structure...

05 June 2019 522 4 View

How to get vibrational frequencies in PES of bond length scan in Gaussain 16?

I m doing PES for a substitution reaction using Gaussian 16. I did scan(relaxed(redundant coord)) for bond length between neucleophile and electrophile. When I open output file is Gaussview, in...

01 February 2019 8,950 4 View

How to put diffuse function to some of the atoms in the molecule but not others

I want to add diffuse function (in basis set) to O, F, and Cl atoms in the molecule but not to H, C, Si atoms. How to write the input file in Gaussian 16?

01 January 1970 3,721 4 View

Qst2 is disabled, evn reactant and products are given

I am trying to find the TS using qst2. Even I have added the reactant and the product in the molecular group view, qst2 is disabled in the gaussian calculation set up. Could anyone can give me the...

01 January 1970 4,332 4 View

I am trying to compute the transititon state of a organic reaction using gaussian 16

Trying to find the TS of a organic reaction using Gaussian..I m doing PES scan trying to find the saddle point and frequency optimize to make sure there is an imaginary frequency..then using that...

01 January 1970 8,898 2 View

PES scan has more than one imaginary frequencies

I did PES scan for my reactant. When I calculate the frequency for the saddle point I got more than one imaginary frequencies. Do you thin it is still ok to do TS optimization even though I got...

01 January 1970 5,045 4 View

How to add different basis sets to different atoms in a molecule? (Gaussian 16))

I want to add cc-PVTZ to H, C, S and aug-cc-PVTZ to O, F, Cl in the molecule. How to write the input file in Gaussian 16?

01 January 1970 9,129 5 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

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How to calculate the Atomic Polar Tensor using DFT ?

Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...

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Access to supercomputer resources in India?

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Why we use feature normalization before using the Gaussian kernel in SVM?

Support vector machine

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Does Gaussian 09W software take too long to give a result if we have a large chemical structure ?

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How to calculate enthalpy of formation of Polymers taking into account the terminal end groups?

I am trying to find methods for theoretical calculation of enthalpy of formation of Polymers. till now I have found the oligomeric method (Gaussian) which uses the extrapolation of results from...

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How to identify when a gaussian program is about terminate normally?

Dear all, I am trying to optimize a bimetallic complex using # opt=tight b3lyp/lanl2dz scf=qc geom=connectivity. The program is running for around 5 days but the size of the .chk remains same...

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I have started a gaussian calculations for DFT analysis of phytochemical, it is showing a error 2070?

I am doing optimization of a phytochemical but when i submitted the file for calculations it shows error 2070. Can anyone please tell me what does it mean? and what should i do to solve it. I have...

30 January 2021 7,932 1 View

Does the power law behavior can be approximated with Gaussians?

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How to calculate radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

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Sandeep Kumar

Hi Sudeera...

You can insert it manually...go to calculate set up then select custom (last one) in functional section, after that the {no method} will appear, now here you can type

M062X and select the basis set.

Hope this will help.

Wanrun Jiang

It is written as “M062X”, careful about the "0", ZERO, instead of the character "O". 06 is for the year this functional was constructed.

Wish this is useful and good luck.

Sudeera Kamburugamuwe

Thanks a lot for all the answers and those were really helpful..