How can i make input file for compound job in gaussian ?

12 December 2016 0 3K Report

i want to make input file for compound job. as i make input files on windows and then run on linux cluster beacuse i did not install gauss view in my cluster.

Badges
Science topic

More Ayesha Ashraf's questions See All

If this kind of error message comes in gaussian calculations then what should do to remove this error and complete the job normally?????

Out-of-memory error in routine After all major allocation (IEnd= 8313316 MxCore= 8299170) Use %mem=33MW to provide the minimum amount of memory required to complete this step.

08 September 2017 7,305 0 View

How can we check the progress of intermediate file during structure optimization on gaussian??

the progress of intermediate file during structure optimization for equilibrium points on gaussian

10 November 2016 5,231 3 View

How to address this issue in the analysis of Real-Time PCR results?

To dear Researchers, I was analyzing a series of concentration for estimation of Real-Time PCR efficiency. The concentration was 1:10. I used MS-excel to evaluate Slope. The result of slope was -8...

01 March 2021 8,683 4 View

Can I download BibExcel for MacOs?

Hi everyone, I would like to ask how I can download BibExcel software for MacOs? There are some links which are supported by Windows but I could not find it for Mac. or is there any other software...

01 March 2021 652 1 View

How to find the right number of integration points in second order 3d finite elements?

I am familiar with finite element simulations and numerical schemes like the Gauss Legendre quadrature. I also know that the Gauss integration yields exact values for polynomials up to degree 2n-1...

27 February 2021 6,818 3 View

How to evaluate unsupervised clustering metrics when some elements do not have a cluster label in the result?

I run algorithms like HDBSCAN and MeanShift, and compare them with K-means and GaussianMixture. The first two algorithms do not return cluster labels for some elements in the dataset. My question...

27 February 2021 428 3 View

How does GROMACS calculate the average structure of proteins?

I want to get a average structure from a pdb file containing multiple models. I used the command below: gmx cluster -f input.pdb -s topol.tpr -cutoff 20 -method gromos -av GROMACS...

25 February 2021 6,314 1 View

Anyone with some Transgenomic Wavemaker software? Seeking help from the chromatography community?

I am trying to seek out some Transgenomic Wavemaker software (happy to purchase a computer too) to operate a fraction collector. The only way to connect to the fraction collector so far is to...

23 February 2021 9,181 1 View

Best excel chart to compare algorithms' running time?

Hi I want to compare the running time of robotic path planning algorithms. The grid size is 8X8. I have 100 scenarios of start and goal positions.. Each scenario is run in three obstacles ratio...

22 February 2021 621 1 View

How can I retrieve FASTA sequence from gene ID or UID of a Gene ? I have GeneBank IDs ?

I treid to use Entrez Batch, but it redirects me to NCBI site. Is there any script of Linux or Python through which I can download Fasta sequence of list of gene ID ?

21 February 2021 7,783 12 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

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