8 Questions 11 Answers 0 Followers
Questions related from Eunsoo Yu
Hello, While running G09, I developed a question about the spin state of transition-state for radical-radical coupling. Below image briefly explains my question. When optimizing TS for...
06 June 2018 8,485 0 View
Hi, I'm trying to locate transition state between these two molecules by using QST2 in Gaussian 09, and it's been problematic. (error message shows : inconsistency:: ModMin= 2 Eigenvalue=...
23 April 2018 4,798 3 View
Hi, I'm trying to estimate the activation barrier of outer sphere electron transfer reduction of alkyl halide (iodide). Even better if I can locate the geometry of transition state. Is there...
04 April 2018 7,657 1 View
Hi, Currently, I'm studying organic synthesis and mechanistic study in graduate school. Recently, I read a paper which mentions as below, without any citation. "Two radicals can form a bond...
10 February 2018 4,255 4 View
02 February 2018 2,518 5 View
Hi, I'm having some trouble with IRC calculation with Gaussian 09 package. First, I have successfully optimized the TS geometry with TS(berny) opt+freq under SMD/ACN solvent condition. Then, I...
12 December 2017 3,811 5 View
Hi, I' have just purchased another gpu in order to run two molecular dynamics simulation through Desmond in parallel. Here's my set-up OS : Linux / Ubuntu Package : Schrodinger 2016-4 / Maestro...
01 November 2017 9,854 7 View
Hello, I'm trying to run a DFT simulation with G09W(Gaussian 09) in order to simulate the transition state of single-electron transfer between two organic molecules. I've done some searching...
10 October 2017 1,330 5 View
