Error in Gaussian 16: Unable to calculate Dipole derivatives ?

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How to calculate the Vertical Ionization Energy of a Molecule?

I would like to calculate the vertical ionization energy of a molecule using Gaussian16. And which is the best method to do it?

02 December 2022 1,447 3 View

How we reduce the Dyes in Botanicals like cotton pods(dry)?

For Example: If we take the botanical (Amra Pods) and we are using the dyes to give color to Amra pods . Here I take Acrylic Red(Dye). Im using 100% dye to amra pods to get it colored. Is there...

31 January 2021 1,268 1 View

Invitation for Special Issue on "(Technological) Innovations in Orthopaedics"

Dear all, The Journal of Clinical Orthopedics and Traumatology, which is indexed in Pubmed and published by Elsevier, is coming up with a Special Issue on "(Technological) Innovations in...

01 January 1970 7,250 13 View

Can you connect an HPLC to a Mass Spec only at a certain time point?

Can anyone explain this method? Especially the last statement where it says only at 1.5 to 2.5mins was the MS/MS connected to the UPLC. How is that possible, is it a feature in this specific...

11 August 2024 8,141 3 View

AUX gas reading problem on QE with full MS and PRM method in one run?

Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...

06 August 2024 4,953 0 View

How can major oxides determined by ICP-MS/ES be normalized to 100% volatile free? How does this connect with LOI?

I am analyzing cherts from different sources found within one specific geologic formation using ICP-MS/ES. My committee was asking this question about my analysis. I was not sure how to answer this

05 August 2024 7,902 3 View

People weight in Oaxaca Blinder Decomposition on R?

Hello guys! Do you have experience running a Oaxaca-Blinder decomposition on R applying person weights. How do you suggest doing it? I have a variable PERWT which gives more information on how...

04 August 2024 6,033 0 View

How do environmental toxins interact with genetic predispositions to increase cancer risk?

I am currently researching the impact of environmental toxins on children's health and would greatly appreciate insights from experts in the field. If you are an expert or researcher working on...

02 August 2024 2,627 1 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

How to perform EEG source analysis on each trial of data separately?

Hello Everyone I have a question about structure for connectivity analysis on sources. My goal: preprocess and cut data into trials create headmodels, using template MRI file perform source...

30 July 2024 2,744 1 View

How to add Cr parameter in autodock?

When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!

29 July 2024 488 0 View

Why running a restart analysis in Abaqus in Ubuntu OS gives an error as attached when running the same job in Windows doesn't give any error and runs?

I am trying to run a restart analysis, which imports deformed configurations of parts from a generated ODB file. It runs fine in Windows OS but when I try to run it in Linux OS, it is giving some...

29 July 2024 9,572 3 View

How to use Desmond in HPC ?

Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...

28 July 2024 6,553 1 View