GIVE COMMONDS FOR NBO ANALYSIS
Official manual
How do soil microflora interact with plant roots and influence plant nutrition, health, and productivity?
06 August 2024 9,618 3 View
Different Storage methods of biogas can be listed here: In India people are storing in Biogas Storage Bags made of different materials? Let us list the details here to find the best quality...
01 August 2024 635 2 View
List down the various factors responsible and how does this effect the overall biogas production when it is related to Hydraulic retention time of the digester based on the feedstock?
27 July 2024 4,800 4 View
Hi everyone, I am working on a curved domain in which a ship is situated in the middle (geometry is given below). In my understanding the general fluid flow is parallel to the x axis from inlet to...
25 July 2024 9,058 4 View
I have been looking for the principle of Cysteine-carbazole-sulfuric acid reaction in research papers and books, but couldn't find it. This reaction is mainly used for the quantification of...
23 July 2024 3,891 0 View
One has to understand about the enhancement procedures and treatment systems I can list around 12 procedures which are tried and tested and are proven so let us see how many in total the experts...
20 July 2024 3,392 2 View
Experts are welcome to share their experience country-wise so that we can make a nice document listing all the country-wise experiences. ? How does the digestate compare to other organic...
18 July 2024 5,225 3 View
One has to list down the details and understand that different feedstocks and the biogas digesters working on different feedstocks show different nutrient content value: But when it comes to...
18 July 2024 9,907 12 View
How can the economic value of digestate management, utilization, and regulation, can spark interesting discussions and explorations? so one can list down the details and we can discuss in length...
17 July 2024 3,255 4 View
Hi everyone, I am working on a simulation involving restricted canal with ship using DFBI. I am facing reversed flow in my outlet boundaries as the DFBI is released (In 1.25s). Is there any...
17 July 2024 7,032 1 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
I'm performing multiscale calculations with mechanical embedding in ORCA and I have a question about how atomic charges are handled during geometry optimization and reaction coordinate scans. Are...
06 July 2024 1,360 0 View
Hello to everyone, I am trying to launch a BLYP optimization with ORCA starting from an already converged calculation at BP level ,exploiting its orbitals and geometry as a guess. I tried...
24 June 2024 3,768 2 View
Dear researchers, Here is my input file: # avogadro generated ORCA input file # Basic Mode # ! RHF SP def2-SVP Opt Freq MORead #! BP RI OPT FREQ def2-SVP def2/J MORead %moinp "co2.gbw" *...
12 June 2024 1,810 6 View
I am optimizing a small organic molecule in a triplet second excited state using TD-DFT in ORCA 5.0. It is giving error termination in SCF gradient. How to get rid of it? Check the error below....
30 April 2024 6,806 6 View
Hello, I run open-shell DLPNO-CCSD(T) calculations using ORCA package for some molecule-radical systems. Some systems show the T1 diagnostic value of ~0.025 which as far as I am aware, means that...
03 April 2024 2,669 3 View
Good afternoon, We have recently started running ORCA calculation in a new machine, however we are consistently getting memory errors in analytical frequency calculations. Our jobs com-prise a...
27 March 2024 8,609 2 View
Dear Colleagues, I am a beginner in the field of computational chemistry, and my interests are primarily focused on the calculation of magnetic states and exchange interactions for 3d- and...
17 March 2024 4,065 5 View
I'm trying to use NBO7 in the standalone version on an ORCA job, by generating molden file from ORCA via orca_2mkl and then using molden2aim to obtain the 47 input file for NBO. On small toy jobs...
06 March 2024 5,649 0 View
