8 Questions 52 Answers 0 Followers
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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 "!...
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Dear Friends, You know better than me when an unrestricted system is considered for ETS-NOCV analysis by ADF software, the NOCV pairs are computed for both alpha and beta spins. They can...
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Dear Researchers, There is a sentence which is frequently encountered in computational chemistry field as "this functional highly suffers from self interaction error". Could you please clarify...
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Dear Researchers, Within the supermolecular approach, counterpoise-corrected interaction energy (not binding energy) for a simple complexation A+B--->AB is defined...
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Dear Researchers, I am using AMS 2020.102 (Amsterdam Modeling Suite 2020) and always run my calculation through GUI not in the command line of terminal. In addition, my operating system is Linux...
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Dear researchers, When, for example, LanL2DZ basis set is used for a heavy metal such as Ag (Silver), Gaussian divides its electrons to effective core and valence electrons. The question is that...
31 March 2016 5,712 5 View
Dear Researchers, While both of 3-21G and LanL2DZ basis sets work on In (Indium), which one is more appropriate to be used when InCl3 is considered as a Lewis acid catalyst? Many thanks, Saeed
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