How to solve the problem with stabiltiy calculation with the message "The wavefunction has an internal instability."?

After optimization of a molecule/atom/ion, the stability calculation output shows the following message "The wavefunction has an internal instability." Definitely, the optimization did not reached...

09 October 2018 2,109 3 View

During optimization of a matal-probe complex, the bonds among metal ion and donar atoms are vanished in the output file. Is it common?

I constructed an input file of metal ion bound probe. I added all the co-ordinate bonds as single bond and run the input file in Gaussian. But, in the output file, I got a structure where all the...

11 December 2017 2,035 4 View

I observed researchers are using different basis set to optimize and calculate HOMO-LUMO of organometallics. Which one is appropiate?

In top international Chemistry publications, I observed few are using LANL2DZ for both the metal and other atoms, few are using 6-311g type basis set for both the metal and other atoms and few are...

11 December 2017 5,016 4 View

What are the keywords in Gaussian 09 to calculate RDG coloured plot with VDW effect and 2D plot to calculate the non-covalent interactions?

I want to calculate RDG colour plot with VDW effect and 2D graphical plot to observe the non-covalent interactions like hydrogen bond, steric effect and van der Waalls forces in Multiwfn...

09 October 2017 5,129 3 View

How to include M06-2X in Gaussian 09 Revision A? It is not included in the theoretical model list. How to add this model?

06 July 2017 4,039 8 View

How would I calculate IRC of a bimolecular reaction using gaussian? I want to know the steps involved with sample input files?

I want to calculate the IRC of a bi-molecular reaction. The reactants are two beta-carboline type molecule and there occurs a proton transfer. Please inform the steps involved with sample input files.

11 December 2015 2,870 3 View

Which is the best basis set, theoretical model for hydrogen bond claculation using Gaussian?

I am working with a hydrogen bond receptor theoretically. Actually, I want to find IR, NMR, NBO charge, HOMO-LUMO energy gap, BSSE correction, PES scan, Theoretical fluorescence spectra using...

07 August 2015 4,045 17 View

How do I get the vertical excitation energy of a fluoride sensor in solutions theoretically using GAUSSIAN?

Actually I want to know the details method and sample input files. How the energy is calculated after getting the output file. I have already followed the SCRF keyword guideline given by GAUSSIAN....

07 August 2015 6,399 0 View

Chlorinated organic formation in odor control scrubbers using hypochlorite?

I'm involved in a study of odor control technologies for municipal wastewater treatment plant. One of the control options involves a chemical 2-stage (acid/alkaline) packed bed scrubber. The...

03 March 2021 3,661 2 View

Is There Any Feasible Method To Test Fluorescent Compounds Other Than Fluorescence Spectrometers ??

Is There Any Feasible Method To Test The Efficiency Of Fluorescent Compounds Other Than UV Spectrometers ? Suggestions Would Be Appreciated !

02 March 2021 5,785 3 View

Do anyone here can help us in the field of molecular docking?

We have synthesized various metal complexes with different environment around the metals. Now to see the application of synthesized complexes we need this study also. we are also interested in...

01 March 2021 1,899 2 View

Ester cleavage conditions?

Hi all, I need to cleave the ester in Ethyl 2-amino-1H-imidazole-5-carboxylate to make the carboxylic acid and retrieve the product from solution to use in downstream applications of linking to...

01 March 2021 8,766 3 View

No title

Does anyone have the experience of using Taq Man probes in the QIAGEN Rotar- Gene qPCR machine?

01 March 2021 5,311 1 View

How to accurately quantify chitin?

Hi all, I have been working on the quantification of chitin in insect samples and feed for a while but I can notice that the quantification methods (e.g. exposure to HCl, NaOH, and weighing sample...

01 March 2021 1,843 2 View

Can someone suggest a way to prepare slides to observe under confocal microscope for observing fluorescent tagged proteins??

I am growing the cells on coverslips and transfecting the fluorescent tagged protein directly on them. Then i want to observe these cells under confocal microscope. Currently i am just using...

01 March 2021 6,142 3 View

Distribution of particles in metal matrix?

How would define the "good" and "poor" distribution of particles within the matrix. Is there a quantitative solution to assess the distribution of the particles, which then having denotation of...

28 February 2021 7,397 8 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

Which transition metal salt precursor is best for doping? Why?

I would like to synthesize a transition metal doped TiO2 via solgel method. Hence, I would like to know which metal salt precursor to choose among Chloride, Nitrate, and Sulphate. A clear...

27 February 2021 4,285 3 View