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

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

I can not see MO62X function in the Gaussian 16. How can I add that theory level? why that function is not listed in there in G16 even it was available in G09?

01 January 1970 4,524 3 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 analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

How to get onecolumn document from standard IEEE ACCESS LateX template?

I have prepared a manuscript in IEEE Latex template, but for some purpose, I need to prepare a word file as well (detailed format is not required). Compared to two column .tex file, one column...

02 March 2021 1,830 3 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

How can the modification of garden soil cause global warming?

Hello, I am working on a soil project and I found a primary research article that tests how the modification of agricultural soil can cause global warming, using a thermal collector, however I...

02 March 2021 7,161 3 View

Does anyone know how to plot my station to a section plot on Ocean Data View (ODV)?

I made a vertical section plot with WOA .nc file on ODV, and now I want to plot my stations (csv. file) in it. Does anyone know how to import my points to the section? They are two different...

01 March 2021 3,610 1 View

Does any one can help me choose a reasonable basis set for intermediate metal ions interactions with guanine (i.e Fe2+, Mn2+, Cu2+ and exc.)?

Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...

01 March 2021 6,187 2 View

Does anyone know to clarify these changes?

01 March 2021 1,290 2 View

How can I convert .vesta file to a .cif file?

I've used the "export data" option in Vesta software to convert my unit cell into a cif file however when I use that cif in atomsk it shows error such as "can't read the position of atom 0". If I...

28 February 2021 4,966 3 View

How can we use a hybrid element in Abaqus Dynamic/Explicit for impressible materials?

Hi, all! How can we use a hybrid element in Abaqus Dynamic/Explicit for impressible materials? I have not find the choice for explicit element in Abaqus CAE. I am wondering whether it is possible...

25 February 2021 9,936 2 View

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25 February 2021 5,713 1 View