Between MP4 and CCSD(T) methods, which one is more advanced and reliable?

More Fortunatus R. Jacob's questions See All

Can anyone help me on how to get coordinates of cardanol (C21H36O)?

I want to create input file of cardanol (C21H36O) and compute some properties in GAMESS software. The coordinates of C21H36O are required in the input file. I have tried to check in chemspider but...

04 May 2017 1,894 3 View

How to select the best basis sets to use in quantum chemical computations?

I want to compute electronic and vibrational properties of inorganic compounds using CCSD(T) method.

31 December 2016 3,805 15 View

How to create ORCA input and insert the basis sets manually?

I want to compute the structural and energy properties of neutral and charged inorganic species by employing CCSD(T) method in the ORCA software. I am using Avogadro software to create input...

01 January 1970 7,059 7 View

Are you using recoverable catalysts which can be re-used?

Some of the catalysts are not environmentally friendly when disposed after use. Can you help me understand what you mean by "clean energy".

01 January 1970 4,185 5 View

How to calculate the energy barrier of conversion in Firefly software of the conversion between dimer molecules M2X4 (C3v) to M2X4 (C2h)?

I am working on dimer molecules M2X4 of four different configurations C3v, C2v, C2h and D2h. I would like to calculate the energy barrier during inter conversion between different configurations...

01 January 1970 3,744 0 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

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

How to start a Molecular Dynamics Simulation?

Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...

03 August 2024 3,371 3 View

I need the datasets of Microgrid for system identification?

Hi I am working on data driven model of the microgrid, for that, i need the reliable datasets for the identification of MG data driven Model. Thanks

02 August 2024 5,748 4 View

Which will be the best software for the Hydration shell analysis with molecular dynamics?

I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?

02 August 2024 3,143 4 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

Should I remove an item from a scale to raise Cronbach's alpha and McDonald's omega or is it better to leave it if they are both over .7 already?

Hello! I have this scale which had 10 items initially. I had to remove items 8 and 10 because they correlated negatively with the scale, and then I removed item 9 because Cronbach's alpha and...

01 August 2024 4,606 7 View