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 8,881 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 5,002 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 3,044 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 7,518 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 3,103 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 1,602 4 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 can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...

28 July 2024 9,165 2 View

Is is possible to calculate the activation energy of Redox Reactions Using Gaussian?

Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...

18 July 2024 4,418 3 View

Please, from the computational calculations of an organic compounds using Gaussian program?

Using DFT/B3LYP/6-311++G

17 July 2024 7,720 1 View

What is wrong with my input file?

im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...

16 July 2024 6,040 4 View

What does absolute and relative ir and raman activity means .and what the measurement formula?

I have ftir from gaussian output file.where ir aand raman are given. However in many research articles value of ir and raman are classified into two portion. Please anyone knows suggest me to how...

11 July 2024 2,498 1 View

What is gaussian input keywords to pe rform NLO, somebody writes #p, polar and other writes polar=enonly and polar =(DCSHG, Cubic)CPHF=RdFREQ?

I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords...

08 July 2024 7,551 1 View

How to apply an external electric field in gaussian 16 or Material studio DMOL3 ?

I need to apply an external electric field to 4-hydroxybenzoic acid to compare the molecule's reactivity descriptors. Could you guide me on how to apply the electric field using Gaussian and...

01 July 2024 4,192 3 View

How to rectify the error l502 in gaussian?

how to rectify that error and also I need some clarification regarding how to put scan in gaussian software

26 June 2024 735 2 View

How to calculate SD for the data obtained from graphs for meta analysis?

Dear researchers. I have extracted data from graphs for meta analysis. I am stuck to find the SD for the obtained data. Anyone who can help me to sort out this problem with formula? Thank...

23 June 2024 2,992 2 View