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?
What do you mean, another eigenvalue with less significance imprortance in the data variability?
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
I am especially interested in homogeneous catalysts under mild (~50 oC) conditions
05 June 2017 4,045 3 View
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
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
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
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
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
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
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
Support vector machine
09 February 2021 6,405 3 View
DFT - gaussviev - gaussian09W - HOMO - LUMO
08 February 2021 6,012 5 View
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
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