Jude Ayogu

2 Questions 20 Answers 0 Followers

Questions related from Jude Ayogu

Which basis set gives the most accurate value in DFT calculation of the excitation energy of molecules?

I am running two different calculations using the TD-DFT excited state method and two different basis sets: 6-311+G(2d,p) and 6-31G(d). I am a bit unsure which one is the best to use as they give...

03 October 2021 5,116 8 View

How can one resolve ''Failed to locate main Gaussian directory'''?

I have got a problem with launching the Gaussian program after the installation of Gaussianview 5.0.9 software. When launching the application, it gives a warning message, ''failed to locate main...

27 November 2020 9,811 4 View