How to connect two Pcs for speeding up Gaussian calculations?

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Does anybody know a Pyrite (FeS2) Nanoparticle supplier?

Well, that's basically my question. I need to use pyrite nanoparticles for its further functionalization, and it is required a monodisperse colloidal suspension of FeS2 Nanoparticles Any...

07 August 2019 8,795 4 View

Re-start a TD-DFT calculation, after suddenly computer rebooting?

Hi people I am very disappointed as I was about to get my optimized geometry after 5 days, but suddenly my @#@# computer decided to reboot. How can I restart my job? 1- This is the...

05 June 2019 4,852 4 View

How can I get the Vda (strenght of donor-acceptor coupling) using Gaussian?

I have a limited knowledge in computational chemistry and Gaussian (using GaussView as graphical interface), but it is a very interesting topic and useful for the molecular rotor we are studying....

04 May 2019 2,931 2 View

I am looking for a quite recent book about nanoparticles in cancer therapy. Any suggestion?

Like, advances in nanomaterials for cancer treatment, gene therapy, etc...

07 August 2018 7,426 4 View

Alternative procedure for reducing microparticle to nanoparticle size materials?

Basically I grafted (I guess) an organic moiety (diphenyldiazene based) bearing a triethoxysilane group to silicon nanoparticles (100 nm size) through silanization. The reaction was pretty simple,...

10 November 2016 3,013 7 View

Black/White printed book

Hi, I recently purchased a printed-book from Elsevier...I was expecting a colour copy of the book, but surprisingly is only available in the electronic format.... Why is that?, any ideas? Thanks

01 January 1970 1,510 4 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

How to classify and recognize unseen image class in document sorting?

To sort the scanned document image I have to determine the class of document. But no of classes of image will keep on adding even after training. So at time of inference first I will detect unseen...

16 February 2021 4,501 3 View

Is CXCR5 on T cells affected after a cell sorting?

I have tried to sort CD8+ CXCR5+ in the ARIA but the purity of my sample is about 50%. After sorting, I stain my samples to verify purity but it is low. So, I thought about "downregulation" or...

15 February 2021 8,034 7 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

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

How to identify when a gaussian program is about terminate normally?

Dear all, I am trying to optimize a bimetallic complex using # opt=tight b3lyp/lanl2dz scf=qc geom=connectivity. The program is running for around 5 days but the size of the .chk remains same...

05 February 2021 8,721 3 View

Which database could provide the signal sequence for targeting various cellular regions? ?

I am searching for thee database which could provide me signal sequence specific to the various cell organelle. such as signal sequence for mitochondria, signal sequence for endoplasmic...

04 February 2021 6,650 2 View