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Hello all, I would like to visualize and compare the radial distribution functions (RDF) for the hydrogen atom, the helium cation (He⁺), and the helium atom. The goal is to provide a clear visual...
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Hello All, I have aquery associated with the NBO analysis along with the $CHOOSE keyword. I performed the following calculation using the $choose keyword in NBO analysis. The system was singlet...
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Hello all, I want to know how can I calculate the geometrical properties of helices. Consider any α-helix of proteins, how to get informations about their helical pitch length, reduced pitch...
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Hello fellow researchers, How to tackle the bonding properties of complexes with lanthanide metals? What are the best density functionals and basis sets can be used to describe the energetics and...
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Dear All, I need to draw Pd nano-particles having a diameter ~1 nm. Pd crystallises in FCC form. Is there any software or script that can draw FCC crystals of metals with different shapes like...
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I am studying a chemical reaction in which I have two intermediates (IMs). Now the problem arises as I am unable to find out the transition states and the reaction path that will connect the two...
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Hello GAMESS users, I am confused with the MEMDDI part in the GAMESS input. Currently, I am calculating using 1 core (MWORDS = 4000). But, the calculation is very slow. If I am increasing the...
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