Hira Karim

7 Questions 5 Answers 0 Followers

Questions related from Hira Karim

UiO-66 optimization at 6-31G not working?

Hello ! I have been optimizing the input file of UiO-66 for the past whole month and every time I encountered the error l301.exe. I am using Gaussian 09 at DFT/B3LYP/6-31G. 1-I have tried...

12 August 2024 2,944 1 View

SCM-COSMO RS Expert (for CO2 interaction with Ionic liquids)?

Hello Everyone ! I have few queries regarding SCM-COSMO RS. Is there anyone working on CO2 interaction with ionic liquids using SCM-COSMO RS? Can we use optimized files from Gaussian to...

16 May 2024 4,872 0 View

Proton transfer in Amino acid based protic ionic liquids?

I am working on AA based protic ionic liquids. How can we confirm that a proton from amino acid has been transferred to cation to form an ionic liquid??

20 February 2024 799 2 View

How to convert .chk file to .fchk in window-based PC/laptop?

Respected Scientific Community, I am facing an issue with reading data in .chk file that I have just transferred (using win-SCP) from Gaussian installed on supercomputer. I have tried the...

25 July 2023 7,562 9 View

My statistical analysis is showing insignificant results?

I am facing issues with statistical analysis. My statistical analysis shows a significant relationship between the S & P 500 index (DV) and the US inflation rate (controlled variable) but when...

17 June 2023 7,051 0 View

Guassian 09 calculation has been running for 5 days and still hasn't been completed since then??????????????????

I have been trying to simulate the ionic liquids on Gaussian 09 using B3LYP with scanning basis set from 6-31G to 6-311G ** (d,p). The file has been running since 4th of April (output file has the...

10 April 2023 7,257 1 View

Can someone tell me how to optimize ionic liquids in ADF-COSMO???

I am beginner and trying to computer Ionic liquids for Co2 Sorption using ADF -COSMO RS. However, I am facing following difficulties: 1: I dont know how to optimize ionic liquids in ADF- would it...

09 April 2023 8,173 0 View