lukhman9020
lukhman9020
Dear Sir, I am trying to run the $SHARC/ADF_input.py commond but I got error like this "Traceback (most recent call last): File "/home/mhgroup1/kumar/sharc/bin/ADF_input.py", line 615, in main() File "/home/mhgroup1/kumar/sharc/bin/ADF_input.py", line...
Dear Sir, I'm currently working in organic molecules exhibiting excited state dynamics within the 3ns-10ns range. I've noticed SHARC simulations typically cap at 1000 fs. Could we potentially modify the...
Dear Sir, I hope this message finds you well. I am currently facing convergence challenges with my Molcas optimization and frequency calculations using CASPT2/cc-pVDZ levels of theory on our cluster...
Dear Sir, I am trying to simulate transient absorption spectra for some specific delay times as you did in your literature titled "Ultrafast Intersystem Crossing Dynamics of 6-Selenoguanine in Water."...
Dear Sir, I did the SHARC-LVC simulation for my molecule. I successfully generated the LVC.template file and inspected it for SOC values. I can see the SOC real and SOC...
Dear Sir, I am currently working on a perylene diimide system where the molecule does not exhibit emission. Upon exciting the molecule into the S2 and S3 states, I observed...
Dear Sir, I hope this email finds you well. I have successfully completed an optimization and frequency calculation at the DFT level using Gaussian. However, I have a doubt regarding...