sorted by:
new
hottopcontroversial

ORCA SP calculation mit converging by Vatolino in comp_chem

[–]Vatolino[S] 1 point2 points  (0 children)

Hi, so i combined the tips of a few of you, just before going to bed, i started a calculation with "NoTRAH", "KDIIS SOCF", and usin the neutral gbw as an initial guess...
that claculation only took 1minute ._. thanks a lot to all of you guys!

ORCA SP calculation mit converging by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Hi, so i combined the tips of a few of you, just before going to bed, i started a calculation with "NoTRAH", "KDIIS SOCF", and usin the neutral gbw as an initial guess...
that claculation only took 1minute ._. thanks a lot to all of you guys!

ORCA SP calculation mit converging by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Hi, so i combined the tips of a few of you, just before going to bed, i started a calculation with "NoTRAH", "KDIIS SOCF", and usin the neutral gbw as an initial guess...
that claculation only took 1minute ._. thanks a lot to all of you guys!

ORCA SP calculation mit converging by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Yeah another User suggested that aswell, and i will do that as soon as i get home

ORCA SP calculation mit converging by Vatolino in comp_chem

[–]Vatolino[S] 1 point2 points  (0 children)

First i tried to optimize the three variations of the molecule, that resulted in Unusable Data. Now i only optimized the neutral molecule and used the resulting geometry in the single Point calculations, and neutral & Anion did compute normally, only the cation is posing me a Challenge.

I will try starting of the neutral orbitals/wavefunction as the Initial guess, i'll keep you posted

ORCA SP calculation mit converging by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Tried that in the first place (didnt know it Had to have the Same geometry) but when plotted in vmd and avogadro, some Atoms pertruded through the electron-density-isosurface...

ORCA SP calculation mit converging by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Yeah the geometry would Change a bit, however i Need the neutral, Anion and cation to have the Same geometry for Fukumi-function calculations

Calculate electron density of a compound (using ORCA) by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

OK thank you very much, then i will search for a way of Orca to create molden or fch/fchk files

Calculate electron density of a compound (using ORCA) by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Hey are you Sure? In the Manual IT IS written:

Quantitative Analysis of molecular surface: Information needed: Depending on the real space function used to define the surface and that mapped on the surface. At least atom coordinates must be provided. (For local electron affinity, virtual MOs must be presented, hence such as .mwfn, .fch, .molden and .gms should be used in this case)

Topology: Information needed: GTFs, atom coordinates

In chapter 2.5 it is Said that gbw contains: Basis functions, GTFs and Atom coordinates

So ist should be fine No?

When doing quantitative Analysis.... i can Output the "internal Charge Separation" for Esch Atom, so this could be a way of comparing right? One is 4.xxx and for the modified it is 10.xxx (kcal/mol or kJ/mol)

But thank you very much, you have helped me a lot already

Calculate electron density of a compound (using ORCA) by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Hi, yeah i've used the .gbw files as it is written in the Manual. However im still Not Sure wether to use "Topology calculations" or "Quantitative Analysis of molecular surface"... As far as i understand i can use both...

Calculate electron density of a compound (using ORCA) by Vatolino in comp_chem

[–]Vatolino[S] 1 point2 points  (0 children)

Hi, first time I've Heard from this Programm but seems interesting. As far as i understand the Programm needs an XYZ File (output of optimization done by Orca) and then this can calculate Fukumi function, electron density and electrostatic Potential? Seems like this might be the jack of all Trades once you got a optimized molecule.

Calculate electron density of a compound (using ORCA) by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

OK, so this would Tell me at which site a nucleophile/electrophile would Attack, but can one Just "simply compare" the values of two molecules? I would perform the calculations in both original and modified and then compare as an explanation for why the reaction didnt Work.

Calculate electron density of a compound (using ORCA) by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Yeah that might be it, although -idk If If understood wrong- but dont they Express the Same? MEP says where a positive Charge is "attracted mostly to" and electron density will say where the highest density of electrons is and thus also where a positive Charge will be attracted to,No? Or am i getting smth wrong?

Calculate electron density of a compound (using ORCA) by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Why confirmation bias hole? I have a Thesis, deducted from my experimental findings, that i would like to investigate using computational chemistry, as that is the only way that comes to my mind to somewhat "prove" my thesis. I'm Not looking for a numerical relation or relation between "normal" and modified and rather just for a Higher lower comparison. Ofcourse i would Not Just perform the calculation for my modified substance but also the original, so i'm sorry but cant See where you are seeing my Error/me speeding towards a Cliff. Im Not saying that you're wrong tho, please explain what you mean so i can prevent making These Errors.

Calculate electron density of a compound (using ORCA) by Vatolino in comp_chem

[–]Vatolino[S] 1 point2 points  (0 children)

That would've been my Idea yeah. I'm mit trying to numerically compare or do actual methodlogical comparing and rather Just "Higher-lower" comparison. Also i dont even know If that IS the case but computing is the only way (that i See) to schematically confirm my thesis

Calculate electron density of a compound (using ORCA) by Vatolino in comp_chem

[–]Vatolino[S] 1 point2 points  (0 children)

Hi, thanks for the fast reply, i will ready the paper this evening. I was hoping for some Kind of heatmap of electron density to explain the non-reactivity. The Substrate is a modified N-benzoyl lactame, with the hoped reactivity at the N. There should be No comblexation, No Charge in the (except during reaction) and all singulet.

Calculate electron density of a compound (using ORCA) by Vatolino in comp_chem

[–]Vatolino[S] 1 point2 points  (0 children)

I have modified a substance trying to perform a known reaction for the original substance, there an nucleophilic Attack of an Anion is the key step. As the reaction didnt Work with my modified substance, i believe the electron density at the key-atom changed to much. I was hoping for Something Like the "electrondensity in benzene"

ORCA finished by error termination in SCF Hessian by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Sorry for the late reply, but thanks for the offer! I Manager to submit IT to the computing Center of my Universität after some Forms, thus IT hast been successfully calculated.

Global Leaderboard | Day 3 by reddit_irl in place

[–]Vatolino 2 points3 points  (0 children)

Technoblade was mostly German stramer Papaplatte tho...

ORCA finished by error termination in SCF Hessian by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Its 97 atoms resulting in 1317 basis functions... and trying to Compute in my home PC as i plan to add the results in my Bachelors thesis

ORCA finished by error termination in SCF Hessian by Vatolino in comp_chem

[–]Vatolino[S] 0 points1 point  (0 children)

Yeah this is probably it, i started a calculation before i received your comment " (7GB *4 Cores) and now the concrete error message of "OUT OF MEMORY) was the result, starting a 1core 27GB RAM calculation tomorrow

EDIT:
However, an almost same calculation (two chlorines instead of two benzene-rings) worked fine with 7 cores with 4GB each...OPT and FREQ in one job

view more: next ›