Questions tagged [gaussian]

For questions related to the Gaussian electronic structure program

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17
votes
1answer
93 views

Discrepancy between numerical and transformed derivatives

This is related to a prior question of mine Derivatives with respect to user defined vibrational modes. While that one focuses on potential software to use for derivatives with respect to normal modes,...
14
votes
2answers
242 views

What are the parameters that need to be calculated to design the structure of a molecule?

Before performing Molecular Dynamics on a co-polymer that doesn't have a ready-to-use structure anywhere, the monomer fragment was built in Avogadro software with 0 net charge, B3LYP theory and 6-31G(...
18
votes
1answer
134 views

Retrieving Translational and Rotational Modes

I'm doing some post-processing using the vibrational modes of a molecule to solve a linear system of equations, but I believe I need all the modes in order to have a single, well-determined solution. ...
9
votes
3answers
793 views

Which software is good with generally contracted basis sets?

Recently, I learnt that basis sets can be contracted as segmented (like def2 or 6-31G) or general (like cc-PVTZ, or ANO). The general contraction allows all the primitives to appear in all shells, ...
10
votes
1answer
68 views

Calculate Redox Potential

I am interested in calculating some redox potentials of organic compounds (H,C,N,O,F,Cl,Br) in organic solvents such as MeCN. I do not need absolute agreement with experiments since this is just a ...
4
votes
0answers
50 views

How can I calculate and plot the Molecular orbitals (MO's) from the Gaussian wavefunction file?

This a follow-up question to my previous question. And as per the answer one could create M.O orbitals from the primitives. As a new user of Gaussian, is there any method (or algorithm) to followed so ...
7
votes
1answer
72 views

How do I interpret the Gaussian16 wavefunction file?

I'm new to gaussian16. The wave function file that I obtain as a result of the "Energy" calculation. It consists of five distinct parts : PART 1 : ...
10
votes
3answers
578 views

Codes for post-processing Gaussian cube files?

I have generated MOs of a molecular system and I need to recreate its electronic density via $\rho(r)=\sum_{A_i}|\psi_i(\mathbf{r})|^2$ where $A$ is a set of occupied MOs. I am trying to do this via ...
7
votes
1answer
362 views

Is it possible to do TD-DFT/6-31G+(d,p) calculations on a laptop?

In the recent publication: "Density Functional Theory Calculation on the Structural, Electronic, and Optical Properties of Fluorene-Based Azo Compounds", the author claimed to have used ...