Qst2 is disabled, evn reactant and products are given

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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

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 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

New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before?

Question to you and THEM, the New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before? There appears to be a core problem for...

02 March 2021 3,024 2 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

What could be some reasons why unstimulated monocytes are getting activated?

Im doing PBMC isolation -> CD14+ enrichment using magnetic beads -> stimulation setup. My negative control is just cells in cRPMI but they seem to get activated over and over again.

28 February 2021 7,883 3 View

Why does intensity drops as concentration increases?

Is there any reason for decrease in fluorescence emission intensity of HSA,BSA when increase the concentration ?

28 February 2021 3,653 4 View

POlymer+DMSO solution and moisture??

What could be the reason of moisture at the sides of Vial when I am preparing my polmyer+DMSO solution for membrane fabrication? What etiquettes I am possibly missing here?

28 February 2021 6,516 5 View

Should we reduce the standard unit of length to 0.31951540592 meter ?

The reasoning behind this question is to align the ratios of the proton potential in energy per charge to the speed of light in distance per time. As these two dimensions appear to be related,...

27 February 2021 947 7 View

What could be reason for getting such type of graph for complex impedance in case of polymer blend films?

Its effect appears in real part of ac conductivity also. Can anyone suggest any reason behind it?

26 February 2021 3,487 3 View

What might be the reason for obtaining two bands in plant genomic DNA extraction?

I got a thin band and a thick band i guess it would be the genomic DNA and the 260/280 ratio is 3.

21 February 2021 6,523 6 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=...

21 February 2021 3,198 2 View

Methodological confusions regarding deductive and inductive reasoning, hypothesis and theory test?

Hi Colleagues- What do you think about the following methodological issues: 1. Is it methodologically wrong to formulate quantitative research questionnaire based on inductive reasoning? 2. Is it...

21 February 2021 4,634 6 View

Uttam Pal

Are there the same number of atoms? Are the elements in the same order? You may save the gjf files separately and then copy the molecular specifications form one file to the other and include the keyword qst2 in the root section.

Sudeera Kamburugamuwe

Thank you Uttam Pal. I will try that.

Bartosz Trzaskowski

Attaching the input and/or end of output file would also help in finding the problem and solution.

Mohammednoor Altarawneh

make sure here is only one blank line between react and prod