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 3,834 1 View
I am especially interested in homogeneous catalysts under mild (~50 oC) conditions
05 June 2017 4,187 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 2,145 6 View
My name is Apurva Saoji. I am a Ph.D scholar in Computer engineering in India. I am looking for international expert in reviewing my PhD thesis, "Competitive Optimization Techniques to Minimize...
07 August 2024 4,600 2 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View
I have ftir from gaussian output file.where ir aand raman are given. However in many research articles value of ir and raman are classified into two portion. Please anyone knows suggest me to how...
11 July 2024 2,498 1 View
I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords...
08 July 2024 7,551 1 View
I need to apply an external electric field to 4-hydroxybenzoic acid to compare the molecule's reactivity descriptors. Could you guide me on how to apply the electric field using Gaussian and...
01 July 2024 4,192 3 View
how to rectify that error and also I need some clarification regarding how to put scan in gaussian software
26 June 2024 735 2 View