Theoretical Chemistry

The use of mathematical and computational methods to build theories explaining observations of chemical reactions, such as quantum chemistry. | Contact experts in Theoretical Chemistry to get answers

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Questions related to Theoretical Chemistry

How to fix this error: Error termination via Lnk1e in C:\G16W\l906.exe in Gaussian 16W?

Explain in detail.

14 January 2024 3,109 4 View

I wonder if there are some materials that can have infrared emissivity greater than 90% and visible transmittance greater than 60%?

I wonder if there are some materials that can have infrared emissivity greater than 90% and visible transmittance greater than 60%? Can anyone recommend some materials to me? The more the better.

04 January 2024 9,192 1 View

How to optimize a structure in the presence of electric or magnetic field in gauusian?

I try to understand the log file generated after optimization of a molecular structure in the presence of external field. I used the following line in the gjf file: # opt=Z-matrix...

09 December 2023 7,498 2 View

Gaussian error ntrex1 with no normal termination?

I have been trying to calculate polarizability in Gaussian for benzene molecule but I am getting ntrex1 error. I tried changing everything but can't figure out the problem and how to fix it. Can...

19 July 2023 6,232 2 View

How do you resolve 6:2-FTS contamination by LCMSMS?

I am having trouble quantifying 6:2-Fluortelomersulfonsäure (6:2-FTS) using LCMSMSMS because of contamination. The sample is river water or ultrapure water, concentrated 1000x by solid phase...

13 April 2023 2,017 1 View

What type of model fitting isotherm will be appropriate for linear adsorption data?

I got linear data from my Phosphorus adsorption study. So What type of model fitting isotherm will be appropriate for linear adsorption data? if any sorts of article regarding this issue please...

04 February 2023 2,445 5 View

Inductive effect parameters- Which one is the most common use currently? And from where can I get it?

Hi, I have encountered many Sigma inductive of Taft, Charton, etc. I would like to know which one best represents the inductive effect and is most commonly used. And on which Book\paper can I...

03 January 2023 3,575 0 View

My question is about constant electrode potential(CEP) model. My specific question is "How to compute chemical potential of electrons"?

I want to study an electrochemical system using the CEP model. I don't understand how I can change the fraction of electrons in the electrode using the VASP code. for detail please see this...

12 May 2022 6,003 0 View

How to set the inputs to calculate ∆EST (singlet-triplet splitting energy) in Gaussian?

Greetings to all. I have some questions about setting up DFT calculations in Gaussian software (I am a beginner in these matters), and trying to calculate the energy of the first excited triplet...

07 December 2020 4,049 4 View

Which software package is best for CCSD(T) optimization of large molecules?

I am trying to optimize some molecules using CCSD and CCSD(T) method. Q-Chem can do CCSD optimizations but not CCSD(T). I was curious, which software can I use then?

18 November 2020 3,702 4 View

A revolutionary Finding waits for the final Clinch: c-global ?

A revolutionary Finding awaits the final Clinch: c-global Otto E. Rossler Institute for Physical and Theoretical Chemistry, University of Tubingen, Auf der Morgenstelle 14, 72076 Tubingen,...

22 October 2020 4,292 20 View

How to run a scan on a straight line between two atoms on Gaussian 16?

I am trying to run a scan where I have two dummy atoms (or sometimes a carbon atom) and then move a lithium atom in small steps between the two. The problem I have come across is that I am not...

22 July 2020 2,746 3 View

How to control the optimization step size in Gaussian?

I would like to perform a geometry optimization for a weakly bound methane dimer structure with Gaussian 16. During this process, the Newton-Raphson step size should be controlled such that its...

10 July 2020 2,458 2 View

How to find out the Molecular Orbital Composition (%MO) in transition metal complexes?

How can I find out the % of metal character and % of ligand character in a particular MO of a metal complex? Does anyone know how to get the coefficients or the % of each of these MOs on each...

26 June 2020 9,961 6 View

Can anyone explain how to convert the channel into time for plot the luminescence decay curve?

We know that firstly channel converts to the time before plotting the graph. Is this the correct way to using the channel with multiplying (seconds/channel). In my case, the time calibration is...

25 June 2020 7,996 0 View

How to determine the total charge of a molecular system containing transition metals?

Hello How to determine the total charge of a molecular system which contains transition metals in DFT calculations? for example, what would be the total charge of a pt-doped graphene system?...

18 March 2020 6,151 7 View

Is HSE06 a good functional?

I'm investigating first row transition metal oxides on diamond surface, optimizing structures and calculating electronic properties (e.g. electron affinity). I was advised that since I'm working...

09 January 2020 9,083 4 View

Is HSE06 a good functional?

I'm investigating first row transition metal oxides on diamond surface, optimizing structures and calculating electronic properties (e.g. electron affinity). I was advised that since I'm working...

01 January 2020 644 3 View

How to add periodic rendering in PyMol?

I have a licensed copy of PyMol (ver 2.3.1) and I am looking to 'replicate' a protein/bilayer i.e., in VMD you select "Periodic" and select from a number of x, y and z options. This, in turn,...

12 December 2019 8,122 4 View

Does haloalkane and haloalkanoic acid compounds can be reacted by the same dehalogenase enzymes?

Halogenated compound is a natural and synthetic chemical compound that constitutes of one or more halogen atoms (chlorine, flourine, bromine or iodine). Example of halogenated compound can be...

30 November 2019 2,331 0 View

How can electrostatic energy becomes positve while the total energy is negative in LMOEDA?

I my study of intermolecular non-covalent complexes, I have used LMO-EDA by GAMESS codes to find the seperate contributions of energy terms. In a strange finding, I observed that although total...

24 November 2019 7,775 9 View

How to resolve GROMACS mdrun seg fault during minimisation?

I'm waiting on email conformation for the GMX user group, but this is in reply to Reviewers so I'm pressed for time and asking here. I'm building a small collagen-based system. The crystal...

14 November 2019 6,020 10 View

How do derive force constants from QM into MD for drugs and small compounds?

Hi, I know the fundamentals, I'm would like an update on the available open-source software. I have a set of small molecules and drug molecules. I've derived their ground state structure using...

11 November 2019 9,987 3 View

How can electrostatic energy becomes positve while the total energy is negative in LMOEDA?

I my study of intermolecular non-covalent complexes, I have used LMO-EDA by GAMESS codes to find the seperate contributions of energy terms. In a strange finding, I observed that although total...

11 November 2019 4,057 9 View

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