João Paulo Araújo Souza

2 Questions 2 Answers 0 Followers

Questions related from João Paulo Araújo Souza

What is the header of the Gaussian input file for calculating two distinct molecules?

I'm doing simulations with two different molecules, but it always ends up falling into the same problem, it seems that the Gaussian doesn't balance the molecules when I calculate the cation and...

04 March 2020 7,898 2 View

Qual o cabeçalho do arquivo de entrada do gaussian para calcular duas moléculas distintas ?

Estou fazendo simulações com duas moléculas distintas, mas acaba sempre caindo no mesmo problema, parece que o gaussian não equilibra as moléculas quando calculo o cation e o anion. Quando calulo...

04 March 2020 4,293 1 View