How to build an optimal computer for DFT calculation at a reasonable price?

I would like to build my computer from the beginning, part by part, in the purpose of DFT calculations and computational chemistry. I never did that and I'm kind of a noob in computer science. So...

03 April 2019 6,641 4 View

Thermochemstry from Gaussian output?

Hi, for my statistical mechanics class, I had to calculate all the thermochemistry datas by myself and try to see I if get to the same results as Gaussian. Everything is good except for the zero...

03 April 2019 1,380 6 View

Question about the restart keyword in Gaussian input?

A few of my TS and ground state optimizations were not completed in the requested time. So I had to restart the jobs. I just put "# restart" in the line0 and nothing else. The optimizations...

02 March 2019 8,353 3 View

How can we calculate the energy of a salt with Gaussian?

I mean how can I tell gaussian that there is only coulombic interaction between two molecules, for instance like in the Cu(MeCN)2 PF6 complexe?

07 August 2018 883 4 View

Meaning of a term in my Gaussian output using a pseudo potentiel and B3LYP functional for a Cu(II) intermediate complexe?

I have this writtin in my output and it just stuck there for a very long time, than it just stop the calculation by itself : ********** The electronic state of the initial guess is 1-A....

07 August 2018 9,077 4 View

What do you do when you have a calculation that end by saying "normal termination of Gaussian" but the maximum and RMS displacements didn't converged?

Here is my input and the structure optimized (without convergence for the maximum and RMS displacement).

07 August 2018 4,377 1 View

Error message about dihedral angles in gaussian?

Could somebody emplain me why this message occur and what to do to solve it? ***** Tors failed for dihedral 24 - 22 - 25 - 26 Tors failed for dihedral 24 - 22 - 25 - 27...

06 July 2018 8,418 4 View

Error ''inacurate quadrature'' in gaussian 16 calculation?

I'm doing calculation for a Cu complexe. I previously did a optimization with PM6 before doing it with a higher theory level. After two days of running calculation, gaussian came out with this...

06 July 2018 5,841 3 View

Geom=allcheck to start a new optimization from a previous one?

Hi, I tried to start an optimization with a higher level of theory. To do so I though that I could be able to use the checkpoint file from my last optimization by using the option gem=allcheck. I...

06 July 2018 5,303 1 View

Do M06 fonctionnal and def2tzvpp basis set can be use with Gaussian 03? If so, how can I include it?

Gaussian send me a synthax error message when I use this input : ******************** # opt=modredundant M06 geom=connectivity def2tzvpp ******************** Thank you. Mathieu

06 July 2018 1,793 1 View

Guidelines for survey (question type) analysis?

Hi. Please tell me what guidelines should i need to follow for questionaries' type research work in India. It is not hospital based work, we are conduction basic institutional based qualitative...

03 March 2021 2,037 3 View

Do we need to write protocol for a second study of a systematic review that has been registered and published?

I have conducted and published a systematic review and meta-analysis research with the topic related to public health and health pomotion (protocol was registed in PROSPERO). Now we want to...

03 March 2021 8,920 3 View

How to upload pdf of my articles published?

How to upload pdf of my articles published?

03 March 2021 2,183 3 View

How to access MSCI KLD Stats and Sustainalytics?

Hello all, I'm currently working on my undergraduate thesis and I'm having difficulties trying to access KLD Stats and Sustainalytics because my campus Airlangga University and apparently other...

02 March 2021 8,525 1 View

Ideas for Phd's Thesis on pricing (Marketing)?

Hi everyone, I'm studying Marketing and I would like to write my PhD thesis on the topic of pricing. Any specific ideas?

02 March 2021 9,706 5 View

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02 March 2021 3,060 3 View

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02 March 2021 932 1 View

How to calculate BREQ 3 questionnaire?

how to calculate BEHAVIOURAL REGULATION IN EXERCISE QUESTIONNAIRE BREQ 3 ,which contain 24 questions and each question has 5 answers (0- Strongly disagree , 1-disagree, 2- Neither agree nor...

02 March 2021 811 3 View

Please suggest a good text book for "Research Methodology in Life Sciences". Which book would be good for PhD Scholars?

Please provide Book Title and author name

02 March 2021 9,059 3 View

Would adding books published in Lambert Publishers increase my RG impact?

There are some books published in LAP. Shall I add it to the RG?

02 March 2021 2,753 1 View