9 Questions 12 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 8,536 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 4,843 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 7,704 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 4,308 4 View
02 February 2018 2,574 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 3,869 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 9,892 7 View
Hello, I'm trying to do virtual screening with multiple(up to 100,000) ligands. I've seen, and used many free docking tools, such as autodock4 and autodock vina, however I've never encountered...
30 October 2017 2,758 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 1,402 5 View
