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Dr. S. Kishor
เข้าร่วมเมื่อ 24 มิ.ย. 2021
Avogadro + ORCA Tutorial: 21. Simulating UV-VIS spectrum (using TDDFT) in implicit solvent medium
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
มุมมอง: 5 302
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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
Hai sir , optimization terminated normally but out put file is not seen
how can i get the output file T T??????
Thank you so much for your contributions. Love from India.
Thank you so much sir....Hope we will get more lectures on ORCA....Loads of respect sir.
Thank you, professor. It has rlly helped my research work.
How install on ubuntu
Very good!
THANK YOU SO MUCH SIR FOR THIS COURSE I CAN NOT EXPLAIN IN WORDS.
How long does it take to generate output file
wonderful!!! congrats
I'm unable to get mail after registering to orca forum
Same with me
Multiplicity is not changed. Why?
Don't you still have an extra hydrogen atom in the cation and anion calculation?
How to run the input file??
Thanks for your marvellous content
Sir, can you make a video of functionalized graphene oxide
Sir, Can we draw and optimise Organic-inorganic Hybrid perovskite structure using it
Thank you sir for all important information
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.
Sir is it possible to restart an orca file from which point it was stopped. Please reply
Thank you! Very useful and detailed tutorial
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
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.
VERY NICE LECTURE
Sir, how to insert the models into ppt
Excellent presentation. Thank you very much sir.
Namaste sir. These videos are very helpful. Thank you very much sir
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 .
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?
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?
is it possible to have the example file?
Great, magnificent series sir One request please start a new series on GAMESS
Excellent lecture series Sir. Thank you. Big help!
Dr.S. Kishor, please can you send the video, which you tell about at 3.38
Thank you sir..
Sir can I calculate potential energy using dispersion corrected DFT using orca?
How to get output file
how?
What should be the DFT functional and Basis set for Alkanes?
unable to find the orca input library, please provide the link...
Very much useful and clear. Thank You Sir
Thank You so much Sir. Its very useful. The instructions are very clear.
Sir how to change 6-31G basis set
can i draw ions on avogadro software ??
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"
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
Dear sir, how to make spherical structure of NP in this software?
Sir, ORCA & Avagrado are free software ?
Yes these are free
Sir Can you please teach CASSCF calculation?
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?
following thank you sir
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 ?