How to make Dragon 7 software detect aromatic structures?

I have a problem while calculating molecular descriptors with Dragon 7. My structures are drawn in Avogadro and optimized with Gaussian. After this step, my structures look like the one I uploaded...

18 January 2020 934 1 View

Is GM the answer?

How can GM technologies serve enough food for the human population which is growing rapidly every year and if we compare with sociocultural aspect of human, poverty and planting areas? Maybe we...

15 December 2018 1,874 1 View

Does anyone have a good reference for using QQ-plots for imputing left censored data?

26 June 2016 1,877 6 View

Is the Thermal Insulation of Buildings Misbelief or Answer of the Problem?

25 August 2014 947 7 View

Does anyone know of new articles that discuss the peer review process?

I have been trying to develop guidance for my group for doing thorough peer reviews. Would like to get some input from other groups

05 March 2013 7,314 13 View

What's about Bronze Age amber ?

01 January 1970 1,768 1 View

High aspect ratio hexahedral mesh optimization solver?

I am interested in evaluating mesh optimization solvers that converge to high aspect ratio unstructured hexahedral grids. In other words, I am interested in a solver that optimizes warpage,...

26 February 2021 7,279 2 View

How to interpolate from a time-series database ?

Hi, I am having trouble with a problem, in the field of Optimal Control and the generation of optimal time-series. Let's consider a system, whose dynamics are represented by dx/dt =...

24 February 2021 9,105 2 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

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

Is Genetic Algorithm usage for Motor Conception FEA optimization a good choice?

Hi RG community, Like the title shows ,i was wondering if choosing the GA for this kind of Optimizaiton is a good choice? For example we have a population of 100 (for 7-8 Optimization Variables),...

14 February 2021 1,160 7 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