How to calculate effective exchange integral (Jab) values between two metal ions within a model dimer structure using gaussian or turbomole packages?

We want to quantitatively calculate effective exchange integral (Jab) values between two metal centres within a dimer structure having different configurations. The aim is to check ferromagnetism,...

11 December 2018 5,585 2 View

Why is excited state geometry optimization taking longer time than expected?

31 December 2015 4,482 6 View

How can I fix the error "Error in internal coordinate system'' while opt=qst2 calculation for locating a transition state?

I am performing TS calculation for a system using QST2 method. But repeatedly i am getting the error as ''Error in internal coordinate system.'' The last few lines of the output file are...

10 November 2015 9,065 3 View

How to fix the error "Error Termination via Link1e in /opt/g09/l101.exe'' while locating a TS in QST2 method?

10 November 2015 419 2 View

Which parameter is worth to explain the stability of a molecule in NBO analysis?

IN NBO analysis is the stabilization energy E(2) enough to explain the stability of a molecule. Is there any other parameter to explain the stability. We get a maximum E(2) in some cases which...

09 October 2015 8,104 0 View

How to model the Transition state of a reaction or any of its steps in a binary solvent mixture?

08 September 2015 1,910 1 View

Is pentavelency of carbon possible in case of intermediates found in IRC calculations?

I have a reaction in which an intermediate is having a negative charge on oxygen. when i located the TS and i did IRC i got an intermediate in which the oxygen which should have negative charge...

08 September 2015 8,390 1 View

Can anyone suggest me proper method to locate a transition state of a reaction?

06 July 2015 7,407 4 View

What is the most Operating System (OS) which can be INSTALL on Tiny hard devices like Raspberry Pi (RPi) hardware ?

I'm targeting to deploy a mesh network and manually configure MANET routing protocols. I'm preparing scenarios, architectures, and hard devices needed to do that. Are there some step-by-step...

03 March 2021 1,931 5 View

Can we classify HV and LV lines based on line length?

I have dataset which shows the length of power lines. I need to classify the lines based on the line length. Is there a rule to classify the High voltage (HV) and low voltage (LV) lines based on...

03 March 2021 4,116 4 View

Is there a classification scheme for rock cavities or caverns with respect to their size and shape?

The range of forms and sizes of cavities in rock is very big. Is there a classification scheme for rock cavities regarding their size and shape?

02 March 2021 4,511 3 View

Is there a powerful system for the security of the systems distributed on IoT systems?

Is there a powerful system for the security of the systems distributed on IoT systems?

02 March 2021 3,858 10 View

Which is suitable for use with Python? MySQL or SQL Server?

Which is suitable for use with Python? MySQL or SQL Server? What is your suggestion?

01 March 2021 3,422 3 View

How to Eliminate cosine error and abbe error in LASER measurement system(for example Rhenishaw XL80)?

I like to do project in laser measurement system. My objective is to eliminate or reduce the cosine error, abbe error in Laser measurement system. I have Rhenishaw XL80 system. Please tell the...

28 February 2021 4,890 3 View

The reason that the culture of white fungi Contamination with green mold(Trichoderma), the culture autoclave at121 for 15 min. What is it?

Is the period to autoclave not enough? The inoculation in a hood and flame and UV and alcohol.

27 February 2021 9,356 3 View

I need dataset for recommandation system?

Hi every body I need to collect datasets from different source to work on recommendation system algorithms, could you advise me how collect data?

27 February 2021 7,063 7 View

How to measure angle between laser travel path and machine axis in Laser Measurement system?

25 February 2021 1,987 3 View

How to model Supercritical water gasification (SCWG) process in Homer software?

Hi everyone How to model Supercritical water gasification (SCWG) process in Homer software?

25 February 2021 4,075 1 View