Very nice video. You are right about the basis set dependency of the population analysis, that is why the use of Mulliken charges is not encouraged. I use populations instead of charges but since you are always comparing by atom then Z cancels itself out in the equation. Thank you for linking to my blog!
Very nice effort. Keep continuing. Kindly upload some tutorials about installing OpenMPI in windows10 and run orca job using multiple processors (cores).
I realized that I showed the input line that actually didn't work for me. If you run semiempirical (AM1) you can't use the same orbitals for the DFT in the next step; the program crashes. What I found was that you need to add the keyword PMODEL to jobs 2 and 3 for them to run after the semiempirical. But it still crashed =( The output I show here was from another try where I used dft to optimize with a smaller basis set, and then run single points with a bigger one and a different charge. If someone figures out what went wrong, tell me!!!
Hi IaNiusha Can you perform an example with both models of fukui reactivity index implemented in Nwchem-6.6 software? 1) E. Chamorro, P. Pérez, Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory. 2) R.G. Parr, W. Yang, Density functional approach to the frontier-electron theory of chemical reactivity. Thank you...
Note: the only keyword missing in your input file is .......% Moinp "naturel.gbw" ...............in anion and also in cation blocks. % Moinp called the first calculatio "naturel calculation" (more precisely .gbw file).
hello I am beginner in dft calculation I want to generate the IR and raman spectes for this crystalline structure. i have the coordinates aomic I want the file.input for orca tankh you for help
I tried computed with base below (your bases) ! AM1 xyzfile Opt natural # for naturel ! UKS-B3LYP def2 TZVP def2-TZVP / J TighSCF RIJCOSX NoAutostart # for anion ! UKS-B3LYP def2 TZVP def2-TZVP / J TighSCF RIJCOSX NoAutostart # for cation but the program crashes, and when I use ! PAL4 UKS Opt B3LYP VeryTightSCF pModel UseSym for three block (natural, anion and cation) ..... my calculates converges very well,..................... i don't know why ???? I beg you, keep doing the videos, because personally i learns to each video, Thank you so match.
Hello, IaNiusha, Please help me. I am working on Windows 10 64 bit. But I can't make compile for parallel computing of ORCA. "mpirun It is not an internal or external command, operable program or batch file. ORCA finished by error termination in ORCA_GTOInt". How did you solve this problem for Windows?
Greetings of the day Dr. laNiusha (@IaNiusha) Long time no tutorial? Hope you enjoying your summer vacation. Kindly guide us (as per your convenience) on calculation of the excitation energies of different states as given in the following research article "www.ncbi.nlm.nih.gov/pubmed/26781083 doi: 10.1038/srep19364" (Table 1 and Fig. 7). In fig. 7, its is mentioned "with respect to the".. how to evaluate?. Thank you very much in advance for your support. with regards
Very nice video. You are right about the basis set dependency of the population analysis, that is why the use of Mulliken charges is not encouraged. I use populations instead of charges but since you are always comparing by atom then Z cancels itself out in the equation.
Thank you for linking to my blog!
Very nice effort. Keep continuing. Kindly upload some tutorials about installing OpenMPI in windows10 and run orca job using multiple processors (cores).
Hi! I am no expert in operating systems and such things =) you would need to find information elsewhere, sorry!
Many thanks for detailed explanation.
Probab... Probablo... Prob... Favored... HAHAHAHAHHAA THE BEST YT channel!
I realized that I showed the input line that actually didn't work for me. If you run semiempirical (AM1) you can't use the same orbitals for the DFT in the next step; the program crashes. What I found was that you need to add the keyword PMODEL to jobs 2 and 3 for them to run after the semiempirical. But it still crashed =(
The output I show here was from another try where I used dft to optimize with a smaller basis set, and then run single points with a bigger one and a different charge.
If someone figures out what went wrong, tell me!!!
Hi IaNiusha
Can you perform an example with both models of fukui reactivity index implemented in Nwchem-6.6 software?
1) E. Chamorro, P. Pérez,
Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory.
2) R.G. Parr, W. Yang,
Density functional approach to the frontier-electron theory of chemical reactivity.
Thank you...
Note:
the only keyword missing in your input file is .......% Moinp "naturel.gbw" ...............in anion and also in cation blocks.
% Moinp called the first calculatio "naturel calculation" (more precisely .gbw file).
hello I am beginner in dft calculation I want to generate the IR and raman spectes for this crystalline structure. i have the coordinates aomic I want the file.input for orca
tankh you for help
I tried computed with base below (your bases)
! AM1 xyzfile Opt natural # for naturel
! UKS-B3LYP def2 TZVP def2-TZVP / J TighSCF RIJCOSX NoAutostart # for anion
! UKS-B3LYP def2 TZVP def2-TZVP / J TighSCF RIJCOSX NoAutostart # for cation
but the program crashes, and when I use
! PAL4 UKS Opt B3LYP VeryTightSCF pModel UseSym
for three block (natural, anion and cation) ..... my calculates converges very well,..................... i don't know why ????
I beg you, keep doing the videos, because personally i learns to each video, Thank you so match.
what does PAL4 stand for?
used
%pal
nprocs 4
end
OR
! PAL4
nomber of procs
yes, it's the RIJCOSX that causes the crash! If you use just plain simple DFT everything goes well
Hello, IaNiusha,
Please help me. I am working on Windows 10 64 bit. But I can't make compile for parallel computing of ORCA. "mpirun It is not an internal or external command, operable program or batch file. ORCA finished by error termination in ORCA_GTOInt". How did you solve this problem for Windows?
I do have ORCA in parallel only on a linux system. I have no idea how to install it like that on Win10
Greetings of the day Dr. laNiusha (@IaNiusha)
Long time no tutorial? Hope you enjoying your summer vacation.
Kindly guide us (as per your convenience) on calculation of the excitation energies of different states as given in the following research article "www.ncbi.nlm.nih.gov/pubmed/26781083 doi: 10.1038/srep19364" (Table 1 and Fig. 7). In fig. 7, its is mentioned "with respect to the".. how to evaluate?.
Thank you very much in advance for your support.
with regards
Hey! I' m just overwhelmed with work, so I won't be able to make any new tutorials until August. Enjoy the summer!
Thank you very much.