10 Questions 56 Answers 0 Followers
Questions related from Saeedreza Emamian
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 "!...
22 July 2024 1,873 0 View
Dear researchers, Very recently, I have downloaded the last version of IGMPlot, version 3.08. I found some new descriptors included in this very nice, complete, and versatile version. One of...
05 July 2024 6,992 4 View
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...
06 June 2024 7,236 0 View
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...
08 January 2024 2,467 9 View
Dear Researchers, Within the supermolecular approach, counterpoise-corrected interaction energy (not binding energy) for a simple complexation A+B--->AB is defined...
27 February 2023 8,588 2 View
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...
25 February 2023 8,317 6 View
Dear Researchers, Suppose that a simple complexation reaction leading to non-covalent bonded complex AB, A+B--->A...B, is going to be studied in the presence of a given solvent. In addition,...
06 September 2020 2,859 0 View
Dear Friends, The high quality electronic version of a very nice book namely "Exploring Chemistry with Electronic Structure Methods, Third Edition" is extremely requested. Can anyone help me to...
07 July 2017 5,412 4 View
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 5,726 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
31 March 2016 7,015 7 View
