Optimizing a TS with Gaussian: how to follow secondary Eigenvalue?

02 February 2019 1 2K Report

When optimizing to a TS with Gaussian, it is my understanding that Gaussian (Eigen-value following algorithm) 'selects' the Eigenvalue with the largest negative value.

Is it possible to follow a different mode?

Badges
Science topic

More Shrinwantu Pal's questions See All

Frequency Calculation in Solvent?

Is it possible to construct a Gaussian input file that first performs optimization in Gas phase followed by a frequency calculation in solvent? I know that this is possible by first optimizing...

08 September 2018 3,707 1 View

What's the highest reported TON value for catalytic dehydrogenation of dimethylamine-borane?

I am especially interested in homogeneous catalysts under mild (~50 oC) conditions

05 June 2017 4,045 3 View

Any advice on the energetics of Reaction (A+B -> C) from Gaussian 09 Calculations?

I am investigating a reaction (A+B -> C) through DFT implemented in Gaussian 09. I find that E(product)-E(starting materials) computed based on 'Sum of electronic and thermal energies' or 'Sum...

09 October 2015 2,035 6 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