How to fix the error "Error Termination via Link1e in /opt/g09/l101.exe'' while locating a TS in QST2 method?

More Haamid Rasool Bhat's questions See All

How to calculate effective exchange integral (Jab) values between two metal ions within a model dimer structure using gaussian or turbomole packages?

We want to quantitatively calculate effective exchange integral (Jab) values between two metal centres within a dimer structure having different configurations. The aim is to check ferromagnetism,...

11 December 2018 5,729 2 View

Why is excited state geometry optimization taking longer time than expected?

I am trying to optimize an excited state of a molecule as i have to calculate the emission energy ........ The job is running from last six days. My running output is as: Entering Gaussian...

31 December 2015 4,655 6 View

How can I fix the error "Error in internal coordinate system'' while opt=qst2 calculation for locating a transition state?

I am performing TS calculation for a system using QST2 method. But repeatedly i am getting the error as ''Error in internal coordinate system.'' The last few lines of the output file are...

10 November 2015 9,304 3 View

Which parameter is worth to explain the stability of a molecule in NBO analysis?

IN NBO analysis is the stabilization energy E(2) enough to explain the stability of a molecule. Is there any other parameter to explain the stability. We get a maximum E(2) in some cases which...

09 October 2015 8,246 0 View

How to model the Transition state of a reaction or any of its steps in a binary solvent mixture?

I want to model a reaction which involves a binary solvent mixture, acetonitrile/Water. To locate its transition state(s) what is the way of putting the solvent mixture to see the solvent effect.

08 September 2015 2,038 1 View

Is pentavelency of carbon possible in case of intermediates found in IRC calculations?

I have a reaction in which an intermediate is having a negative charge on oxygen. when i located the TS and i did IRC i got an intermediate in which the oxygen which should have negative charge...

08 September 2015 8,486 1 View

Can anyone suggest me proper method to locate a transition state of a reaction?

I am giving a guess TS for a molecule and optimizing it by modredundant constraint but it does not get converged. I tried QST2 method but the obtained TS is not good,,i mean more than one...

06 July 2015 7,611 4 View

How can we restrict symmetry or point group in Gaussian?

I have a porphyrin system having D2h point group. How can i restrict its Symmetry in Gaussian

04 May 2015 7,591 1 View

If we are using snowball sampling technique, how do we justify the true representativeness of the sample statistically? is there any statistical test?

Are there any statistical methods to justify your sampling technique using SPSS or AMOS?

05 August 2024 9,153 4 View

What are possible strategies can be used to analyze data under sequential explanatory mixed method approach?

Better ways to analyze the qualitative and quantitative data in a sequential explanatory mixed method approaches

04 August 2024 2,703 6 View

Does continues partial charging/discharging do any harm to the BESS performance and degradation?

For a grid connected BESS (lets say 100 MW/200 MWh system, LFP battery), if we charge the BESS in such a way that whenever we can access power from the solar that will charge the BESS. Hence it...

01 August 2024 9,903 7 View

Why 3 replicates for most biological assays? Is it enough to examine the data fits normal distribution?

Just bounced on me. Before statistically analysing significant difference, shouldn't we see if data fits normal distribution first? Is 3 replicates enough to testify the hypothesis of normal...

31 July 2024 8,141 13 View

How to Post-fix Mice pup's brains?

I need to Postfix mice brains. I slice the brains using microtome at 40 microns. These are Postnatal days 7, 11, 14, and 21. I am using half the brain for other analysis, so I need to fresh freeze...

31 July 2024 1,123 4 View

Request for Advice: Starch Metabolism Research Project?

I am currently considering a research project focusing on a comparative analysis of starch metabolism in orchids and roses. I am particularly interested in identifying the types and quantities of...

30 July 2024 4,267 2 View

Can the limit of quantification (LOQ) of an analytical method fall outside its linear dynamic range, or must it always be within it?

Can an analytical method's limit of quantification (LOQ) be outside its linear dynamic range, or is it always required to be within it? Please provide a thorough explanation supported by verified...

29 July 2024 7,198 9 View

Pragmatic inquiry research design?

Employing a pragmatic inquiry research design, looking for published research using this method, employing qualitative research data collection methods of semi-structured interview and focus...

28 July 2024 540 2 View

Can i apply a public questionnaire but analyse it with a different data analysis method?

First, thanks for taking the time to read my puzzle 🥹! I am currently working on the methodology part of my dissertation, and I have chosen a questionnaire as the instrument for my quantitative...

27 July 2024 3,457 3 View

How to determine method detection limit in an analytical method?

I know the difference between instrumental LOD and method LOD but my query is - in case of any sample whose concentration is zero or not detected by the instrumental LOD, is it possible to get...

24 July 2024 6,592 5 View

A. M. Verma

Dear Haamid

As your error is l101, means that it has problem with your title section or molecule specification.

Since you've not attached any input file therefore I can't come to any result.

If your route section is okay then try to optimize the reactant and product structure for minimum first and then based on that use them for qst2.

Kushagra Agrawal

You can also add a third structure as a guess of the transition state structure and run qst3 optimization. this can also help overcome the error.