How to overcome the error in gaussian link 120.exe?

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What is the needful command or solution to be applied for the frequency calculation job failure using Dmol3?

Erorr displayed in the output file! Message: Entering vibrations sectionHarmonic frequencies will be computed by finite differences. Number of displacements per atom is: 2 Step size for finite...

04 May 2017 8,784 0 View

What is the error of input file deleted in gaussian means?

Internal input file was deleted! Error termination via Lnk1e at Sat Dec 17 18:45:04 2016.failed to open execfile

11 December 2016 7,083 1 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

Can I arbitrarily take a cycle number of 40 for the gene that was not expressed at all in qPCR results calculation?

I ran RT-qPCR for a control and a treated group and it appears that my gene of interest was not expressed at all in any of the subjects in the control group. So I was wondering if I could...

20 February 2021 6,243 10 View

How to calculate the Atomic Polar Tensor using DFT ?

Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...

17 February 2021 9,082 3 View

How to get better phase shift in C-V curves for ferroelectric devices?

I tried to sweep my ferroelectric devices from -2V to 2V and then from 2V to -2V and The two hysteresis peaks are off by several microFarads. Should i increase bias voltage? I am doing these...

16 February 2021 8,514 2 View

Access to supercomputer resources in India?

Hello everyone, I want to perform some gaussian calculations and want to use Materials studio for my research work. Can anyone guide me how to get access to supercomputer resources in India for...

15 February 2021 8,264 3 View

Does anyone know if the Quantstudio 3 qPCR machine requires a passive reference when Using SYBR? I ran a qPCR and got the plot in the attached file.?

I know that my target is in my sample as I extracted it from cell culture myself. These plots show some amplification. The first one seems O.K for the first 36 cycles but then collapses at the...

14 February 2021 2,809 2 View

Are there any exception like work hardening in metals elastic limit due to dynamic loading?

The samples made out of spring steel are taken from same lot. The specimens were shaped following heating to forging temperature - Forming- Hardening -Tempering methods. After storage of almost 6...

11 February 2021 952 6 View

Why we use feature normalization before using the Gaussian kernel in SVM?

Support vector machine

09 February 2021 6,405 3 View

Does Gaussian 09W software take too long to give a result if we have a large chemical structure ?

DFT - gaussviev - gaussian09W - HOMO - LUMO

08 February 2021 6,012 5 View

How to calculate enthalpy of formation of Polymers taking into account the terminal end groups?

I am trying to find methods for theoretical calculation of enthalpy of formation of Polymers. till now I have found the oligomeric method (Gaussian) which uses the extrapolation of results from...

05 February 2021 9,707 4 View

Bartosz Trzaskowski

This is a problem related to microiterations (ONIOM only), which can't handle your system and can't converge the calcualtions. Two possible solutions:

1. change the geometry of your system, even slightly

2. use "opt=quadmacro iop(1/98=66,1/19=7)" or "opt=quadmacro iop(1/8=3,1/128=1,1/110=2,1/19=7,1/13=6)" to disable microiterations and let the system optimize for a number of steps. After that, stop the jobs and rerun it with your standard options.

Satyajit Dey Baruah

Many many thanks for your reply. I shall try to follow your answer.