How to apply external force in the structures in ORCA environment?

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Do you think can be any Uranium bearing rocks in Eastern part of Iran and western part of Afghanistan?

I want to know more about Uranium ore deposits in world.

11 August 2024 6,720 0 View

Do you think can be any diamond bearing rocks in Eastern part of Iran and western part of Afghanistan?

I want to know more about diamond ore deposits in world.

11 August 2024 2,167 1 View

What is the difference between mathematical R^4 space and physical 4D unit space?

We assume that the difference is huge and that it is not possible to compare the two spaces. The R^4 mathematical space considers time as an external controller and the space itself is immobile in...

10 August 2024 6,678 14 View

If Banks do not provide credit facility, what are the options available for FPOs and impact on producer’s income?

10 August 2024 8,198 5 View

Controlling for pupil light reflex when analyzing pupil size time course?

I used eye tracking to examine how participants from two different populations (A and B) react to an image. Participants in population A exhibit larger pupil sizes over time, but they also have...

10 August 2024 3,229 0 View

What are a “Farmers Producer Organization” (FPO) and its essential features?

10 August 2024 477 5 View

Strugglling with m6A dot blot any suugesstion ?

I have been doing the m6A dot blot for a while with no improvement, I am extracting the RNA, and I can see the dots although the three biological replicas give a different reading on the memberan...

10 August 2024 8,539 5 View

Do interactions between biosphere, carbon cycle, & water cycle impact global warming & interaction between atmosphere & hydrosphere?

How do interactions between the biosphere, the carbon cycle, and the water cycle impact global warming and interaction between the atmosphere and the hydrosphere?

09 August 2024 3,291 2 View

How to get moment output in Abaqus Standart?

I have input a moment load in module load Abaqus, i put my moment load on the node surface (using reference point). I have define moment in history output and make a set for moment too. But the...

08 August 2024 4,831 4 View

How is energy cycled through the Earth's climate system and how do matter cycle and energy flow through the rock cycle?

08 August 2024 8,162 0 View

Why Orca calculations take too loong?

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

MDCI module in Orca software?

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

In a multi-scale calculation using ORCA, are charges of the QM system updated during each iteration of optimization?

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

How to perform a double step optimization with ORCA?

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

ORCA. What does this error mean: cleanup molecule is Linear but not aligned to z-axis?

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

How to get rid of "error termination in SCF gradient" in ORCA 5.0?

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

How to reduce the T1 diagnostic value from DLPNO-CCSD(T) calculations?

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

Analytical frequency calculation error in ORCA 5.0.3, does anyone know how to change the calculation algorithm?

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

How could one achieve a stable SCF convergence in the case of lanthanide complexes?

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

NBO7 possible error in diagonalization?

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