These videos are amazing! I am a second year chem student doing some research in inorganic chem and this is just the kind of thing I can work on while out of the lab! Thanks so much and keep up the great work!
Glad to be helpful! I'd recommend looking to see if your organisation has access to a supercomputer if you want to do lots of calculations - it'll make it much easier!
Hi! For macromolecular systems like carbon nanotubes, I suspect you'll need to use a different program - the huge number of electrons will mean that the calculation will run incredibly slowly, likely for many months even on a dedicated computational server. What do you mean by 'finished in gold'?
Hi, I'm using a mac so I'm not sure if you can help me. After using the "orca" comand followed by [filename].inp>[filename].out in the comand line in the correct directory I'm greeted with the message : [file orca_main/maininp1.cpp, line 15105]: ERROR: expect a '$', '!', '%', '*' or '[' in the input even though I didn't forget to put asterisks and exclamation marks in the correct places within the input file. Do you have any advice on how to fix this issue?
Hey if I try to plot my gbw file orca gives out: Your bgwfile is either corrupted or from a different orca version! Please be very careful with your calculation results!! Data_size, sizeof( Torcainfo): 503600, 49704 Do you know how to fix this error? I should have the correct version orca 4.2.1 and all my calculations are normally working. So I don't know why it doesn't start
To calculate the Band Gap of a material you would need to simulate a much larger structure - I do not think DFT with ORCA is appropriate, maybe VASP might be capable?
@@DrBenChem Ok. I've started the calculation now, let's see if I defeat your 4:37 time! I'd like to calculate for 3+ as well; do I use the same multiplicity in the input file?
These videos are amazing! I am a second year chem student doing some research in inorganic chem and this is just the kind of thing I can work on while out of the lab! Thanks so much and keep up the great work!
Glad to be helpful! I'd recommend looking to see if your organisation has access to a supercomputer if you want to do lots of calculations - it'll make it much easier!
Amazing video! Keep up the great work!
Good video, excellent contribution.
Hi,
how come that the resulting eg orbitals level not only has the 2 (dz^2 and dx^2-y^2) orbitals, but also has that third one at -7,8 eV?
That extra orbital is the ligand non-bonding orbital!
@@DrBenChem okay, thank you. Nice video
Super
which funcional recomends for carbon nanotubes finished in gold ? thanks for the video
Hi! For macromolecular systems like carbon nanotubes, I suspect you'll need to use a different program - the huge number of electrons will mean that the calculation will run incredibly slowly, likely for many months even on a dedicated computational server.
What do you mean by 'finished in gold'?
Hi, I'm using a mac so I'm not sure if you can help me. After using the "orca" comand followed by [filename].inp>[filename].out in the comand line in the correct directory I'm greeted with the message :
[file orca_main/maininp1.cpp, line 15105]: ERROR: expect a '$', '!', '%', '*' or '[' in the input
even though I didn't forget to put asterisks and exclamation marks in the correct places within the input file.
Do you have any advice on how to fix this issue?
Have you tried downloading the .inp file from the GitHub directory and running that to make sure your file is formatted correctly?
@@DrBenChem Yeah, it was a format issue: the file has to be written in plain text.
Thanks
Amazing. Great...
Would you please explain the orbital having energy -7.8 eV? I mean how we get six MO's from five AO's?
There are a lot more than 5 AOs going in - remember, there are the molecular orbitals from the ligands, too.
Hey if I try to plot my gbw file orca gives out:
Your bgwfile is either corrupted or from a different orca version! Please be very careful with your calculation results!!
Data_size, sizeof( Torcainfo): 503600, 49704
Do you know how to fix this error? I should have the correct version orca 4.2.1 and all my calculations are normally working. So I don't know why it doesn't start
Hi! Not entirely sure what to suggest - have you tried fully uninstalling ORCA and replacing it with the newest version?
Could these energies be used to calculate the band gap?
To calculate the Band Gap of a material you would need to simulate a much larger structure - I do not think DFT with ORCA is appropriate, maybe VASP might be capable?
or nwchem and plane waves... but they are quite expensive (approx. 10x longer than single molecule in vacuo with the same functional)
Shouldn't the total charge in the input file be 3 instead of 2?
Only if we were looking at Vanadium III!
@@DrBenChem Ok. I've started the calculation now, let's see if I defeat your 4:37 time! I'd like to calculate for 3+ as well; do I use the same multiplicity in the input file?
@ for 3+ you'll only have 2 unpaired electrons, so the multiplicity will be 3, not 4.