Aleksey E. Kuznetsov

6 Questions 41 Answers 0 Followers

Questions related from Aleksey E. Kuznetsov

What basis set(s) and DFT functional(s) would be the best for calculations of Eu-compounds?

Dear All, I'd like to ask for help/advise on the following issue: what basis set(s) and DFT functional(s) would be the best choice for calculations of Eu-containing compounds? I am using Gaussian...

30 October 2023 7,185 4 View

Running Molden under Windows 11 at 64 bit laptop?

Dear All, my question is as follows: I downloaded Molden 5.8.2 version for Windows to my Acer laptop which has Windows 11 and is 64 bit machine. After unzipping the Molden file exactly Molden for...

09 March 2023 6,872 6 View

Problem with NBO calculation for the Ce3O6-AgO-Cu cluster?

Hi All, I encountered the following problem when trying to perform NBO calculation with Gaussian 16 software for the cluster Ce3O7AgCu in the gas phase: the calculation was terminated with the...

27 December 2022 3,338 0 View

TDDFT calculation error: Excessive mixing of frozen core and valence orbitals ?

Dear All, I have been trying to perform TDDFT calculation for the Ga-phthalocyanine complex, and this calculation has been terminated with the following error message: Largest valence mixing...

24 July 2021 5,898 6 View

Building the core-shell QD structure for calculations?

Dear all, apologies if the question sounds a bit naive: could anybody recommend (free) software to build the core-shell QD structure for further calculations (not just for drawing an...

18 December 2018 9,408 4 View

Issue with the frequency calculations: 36676847 words are not enough for AlAXAO?

Dear All, while running the frequency calculation for the system with 2 Pd atoms and 96 lighter atoms, B3LYP functional used, 6-31G* basis set for lighter atoms and Lanl2dz for Pd, SCRF (PCM...

01 February 2016 7,122 8 View