Sudeera Kamburugamuwe

8 Questions 10 Answers 0 Followers

Questions related from Sudeera Kamburugamuwe

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...

06 June 2019 595 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...

02 February 2019 9,058 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 9,182 5 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 3,770 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 4,418 4 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 5,097 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 8,947 2 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 4,631 3 View