Dr. S. Kishor
Dr. S. Kishor
  • 21
  • 126 865

วีดีโอ

Avogadro + ORCA Tutorial: 20. Density Functional Theory based Electronic Structure calculations
มุมมอง 7K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 19. Electronic Structure Calculations using Post Hartree-Fock methods
มุมมอง 2K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India.
Avogadro + ORCA Tutorial: 18. Saddle Point on Potential Energy Surface
มุมมอง 2.4K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India.
Avogadro + ORCA Tutorial: 17. Frequency Calculation output files and IR Spectrum
มุมมอง 3.6K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 16. Frequency Calculation using ORCA Quantum Chemistry Package
มุมมอง 2.9K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 15. Computation of ionization energy and bond dissociation energy
มุมมอง 3.1K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 14. Generating and Visualizing Molecular Orbitals
มุมมอง 6K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 13. Geometry Optimization using ORCA Quantum Chem. package (Output Files)
มุมมอง 6K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 12. Electronic Structure Calculations using ORCA Quantum Chemistry Package
มุมมอง 6K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 11. installation of ORCA Quantum Chemistry Package
มุมมอง 9K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 10. Introduction to Quantum Chemistry Packages
มุมมอง 3.8K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 9. Building Nano-Materials in Avogadro
มุมมอง 4.1K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 8. Building Crystal Structures in Avogadro
มุมมอง 6K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 7. Building Bio-polymers in Avogadro
มุมมอง 2.9K3 ปีที่แล้ว
The videos are from the lab modules of the short term course on "Computational Chemistry" developed by Molecular Modeling Research Group of Department of Chemistry, J. V. College, Baraut, Uttar Pradesh, India
Avogadro + ORCA Tutorial: 6. Building Bio-molecules in Avogadro
มุมมอง 3.5K3 ปีที่แล้ว
Avogadro ORCA Tutorial: 6. Building Bio-molecules in Avogadro
Avogadro + ORCA Tutorial: 5. Building simple Inorganic Compounds in Avogadro
มุมมอง 4.5K3 ปีที่แล้ว
Avogadro ORCA Tutorial: 5. Building simple Inorganic Compounds in Avogadro
Avogadro + ORCA Tutorial: 4. MM based geometry optimization in Avogadro
มุมมอง 6K3 ปีที่แล้ว
Avogadro ORCA Tutorial: 4. MM based geometry optimization in Avogadro
Avogadro + ORCA Tutorial: 3. Tools available in Avogadro (contd.)
มุมมอง 7K3 ปีที่แล้ว
Avogadro ORCA Tutorial: 3. Tools available in Avogadro (contd.)
Avogadro + ORCA Tutorial: 2. Tools available in Avogadro
มุมมอง 10K3 ปีที่แล้ว
Avogadro ORCA Tutorial: 2. Tools available in Avogadro
Avogadro + ORCA Tutorial: 1. Introduction & Installation of Avogadro
มุมมอง 25K3 ปีที่แล้ว
Avogadro ORCA Tutorial: 1. Introduction & Installation of Avogadro

ความคิดเห็น

  • @Manohar.S.Naik.R-Biology.
    @Manohar.S.Naik.R-Biology. 8 ชั่วโมงที่ผ่านมา

    Hai sir , optimization terminated normally but out put file is not seen

  • @conradoagapay4435
    @conradoagapay4435 21 วันที่ผ่านมา

    how can i get the output file T T??????

  • @iloveprata667
    @iloveprata667 2 หลายเดือนก่อน

    Thank you so much for your contributions. Love from India.

  • @aabidhamid5889
    @aabidhamid5889 5 หลายเดือนก่อน

    Thank you so much sir....Hope we will get more lectures on ORCA....Loads of respect sir.

  • @ahyeah4928
    @ahyeah4928 5 หลายเดือนก่อน

    Thank you, professor. It has rlly helped my research work.

  • @dhirajha13
    @dhirajha13 5 หลายเดือนก่อน

    How install on ubuntu

  • @t-fu4sb
    @t-fu4sb 5 หลายเดือนก่อน

    Very good!

  • @Shenzhenlife.
    @Shenzhenlife. 6 หลายเดือนก่อน

    THANK YOU SO MUCH SIR FOR THIS COURSE I CAN NOT EXPLAIN IN WORDS.

  • @kajalpawar8792
    @kajalpawar8792 7 หลายเดือนก่อน

    How long does it take to generate output file

  • @kopusho
    @kopusho 7 หลายเดือนก่อน

    wonderful!!! congrats

  • @alsanaahmed3755
    @alsanaahmed3755 8 หลายเดือนก่อน

    I'm unable to get mail after registering to orca forum

    • @harshrai9192
      @harshrai9192 7 หลายเดือนก่อน

      Same with me

  • @NarendraKumar-zj9km
    @NarendraKumar-zj9km 9 หลายเดือนก่อน

    Multiplicity is not changed. Why?

  • @xxglitchninjaxx
    @xxglitchninjaxx 11 หลายเดือนก่อน

    Don't you still have an extra hydrogen atom in the cation and anion calculation?

  • @AminaSajjad-p7c
    @AminaSajjad-p7c ปีที่แล้ว

    How to run the input file??

  • @abhaykumarchoudhary8618
    @abhaykumarchoudhary8618 ปีที่แล้ว

    Thanks for your marvellous content

  • @chankyastrategy8120
    @chankyastrategy8120 ปีที่แล้ว

    Sir, can you make a video of functionalized graphene oxide

  • @mmbytes1911
    @mmbytes1911 ปีที่แล้ว

    Sir, Can we draw and optimise Organic-inorganic Hybrid perovskite structure using it

  • @PriyankaYadav-bk2nm
    @PriyankaYadav-bk2nm ปีที่แล้ว

    Thank you sir for all important information

  • @farzadmolani7435
    @farzadmolani7435 ปีที่แล้ว

    Thanks for your useful videos. Indeed I am looking for a way to calculate ESP charge of a molecule by ORCA. Any comments would be appreciated.

  • @amisupriyo1
    @amisupriyo1 ปีที่แล้ว

    Sir is it possible to restart an orca file from which point it was stopped. Please reply

  • @Nekonanda8
    @Nekonanda8 ปีที่แล้ว

    Thank you! Very useful and detailed tutorial

  • @nandasatish3892
    @nandasatish3892 ปีที่แล้ว

    sir im using orca5.0.3 i tried generating uv visible after all these steps ....but command line says cannot open input file can u pls find a solution

    • @syedramizulkabir
      @syedramizulkabir ปีที่แล้ว

      The DFT grids have been changed in orca version 5.0. onwards. So the keyword 'Grid4' in the input file is no longer recognised. You have to replace it with the new keyword 'DEFGRID3' (this is the most accurate grid setting in the new version). I guess this will solve your problem.

  • @manoranjansethy2822
    @manoranjansethy2822 ปีที่แล้ว

    VERY NICE LECTURE

  • @kcvikram2219
    @kcvikram2219 ปีที่แล้ว

    Sir, how to insert the models into ppt

  • @kcvikram2219
    @kcvikram2219 ปีที่แล้ว

    Excellent presentation. Thank you very much sir.

  • @kcvikram2219
    @kcvikram2219 ปีที่แล้ว

    Namaste sir. These videos are very helpful. Thank you very much sir

  • @ujjwalsaroha1096
    @ujjwalsaroha1096 ปีที่แล้ว

    Thank you sir for your guidance,for getting the actual idea of 3d geometry of molecules. It's my pleasure that I got the chance to learn all these concept through your personal guidance .

  • @MohammadAlKobaisi
    @MohammadAlKobaisi ปีที่แล้ว

    Many thanks for this comprehensive course.. I have a problem with visualising the simulated IR spectrum from the ORCA 5.xx output files. Do you know any visualisation software that kept up with the recent versions of ORCA?

  • @sedatgumus2611
    @sedatgumus2611 2 ปีที่แล้ว

    dear kishor, avogadro shows different labels of atoms in a molecule from Gausview's . For instance, gaussview gives numbering from 1 to the last one as in its input file but when opening orca's output by avogadro. I see that it sorts by grouping each atom with the same name such as C1, C2,.. or H1,H2,.... What can i do in the avogadro to see the same as the gaussview?

  • @liupeng5182
    @liupeng5182 2 ปีที่แล้ว

    is it possible to have the example file?

  • @Abcs-o7j
    @Abcs-o7j 2 ปีที่แล้ว

    Great, magnificent series sir One request please start a new series on GAMESS

  • @shikhalalwani7240
    @shikhalalwani7240 2 ปีที่แล้ว

    Excellent lecture series Sir. Thank you. Big help!

  • @РадионЗарипов
    @РадионЗарипов 2 ปีที่แล้ว

    Dr.S. Kishor, please can you send the video, which you tell about at 3.38

  • @DrRanjitPattanayak
    @DrRanjitPattanayak 2 ปีที่แล้ว

    Thank you sir..

  • @neetchemistryhub6164
    @neetchemistryhub6164 2 ปีที่แล้ว

    Sir can I calculate potential energy using dispersion corrected DFT using orca?

  • @farhaarshi4167
    @farhaarshi4167 2 ปีที่แล้ว

    How to get output file

  • @manojshekhawat1
    @manojshekhawat1 2 ปีที่แล้ว

    What should be the DFT functional and Basis set for Alkanes?

  • @mollahrohanahsan9953
    @mollahrohanahsan9953 2 ปีที่แล้ว

    unable to find the orca input library, please provide the link...

  • @Gdhdkdgsu
    @Gdhdkdgsu 2 ปีที่แล้ว

    Very much useful and clear. Thank You Sir

  • @Gdhdkdgsu
    @Gdhdkdgsu 2 ปีที่แล้ว

    Thank You so much Sir. Its very useful. The instructions are very clear.

  • @mahaanr3564
    @mahaanr3564 2 ปีที่แล้ว

    Sir how to change 6-31G basis set

  • @amanyassem7816
    @amanyassem7816 3 ปีที่แล้ว

    can i draw ions on avogadro software ??

  • @mohammadrezaei.m4253
    @mohammadrezaei.m4253 3 ปีที่แล้ว

    Hi, There is two problems in my Avogadro, First is that the when I click on spacegroup perception, it doesn't work. Second is that my Avogadro doesn't have " display all atoms image"

  • @DrIndu-hp1jq
    @DrIndu-hp1jq 3 ปีที่แล้ว

    Thank you sir for such helpful orca videos..I m learning so much from ur videos. Sir, I have performed freq calculations using freq keyword in input, but when i open output file in avogadro, i dont get vibrations coumns in right n spectra too. Plz guide me why is this happening. In log stream file, IR values are there. Thank you

  • @wahidullahkhan9266
    @wahidullahkhan9266 3 ปีที่แล้ว

    Dear sir, how to make spherical structure of NP in this software?

  • @g.k.pvideos8275
    @g.k.pvideos8275 3 ปีที่แล้ว

    Sir, ORCA & Avagrado are free software ?

  • @Sunilkumar-mm6db
    @Sunilkumar-mm6db 3 ปีที่แล้ว

    Sir Can you please teach CASSCF calculation?

  • @baacademy1166
    @baacademy1166 3 ปีที่แล้ว

    thank you for the video sir, my question is how to build a polymer like sodium alginate, the second question is is it possible to carry out reaction process like that of sodium alginate and calcium chloride?

  • @baacademy1166
    @baacademy1166 3 ปีที่แล้ว

    following thank you sir

  • @mayankchaudhary7783
    @mayankchaudhary7783 3 ปีที่แล้ว

    Respected sir , I had doubt . I build a crystal molecule but now I can’t save it as a image in my laptop. It was saved but whenever I am going to open saved figure it was like only mathematical numbers not a figure . Any solution sir ji ?