Juan-Sebastián Gómez-Jeria

6 Questions 47 Answers 0 Followers

Questions related from Juan-Sebastián Gómez-Jeria

What is the volume of a sigma bond?

Hi: Let us consider, for example, a sigma bond between two sp3 carbon atoms (ethane for example). ¿Is there any way to calculate the VOLUME of this bond? Thanks for your help.

21 June 2025 8,074 2 View

I am looking for users of FCART software?

Hi : I am using FCART for analyzing Gaussian 09 spectra of some molecules. I have some problems with the size of some systems. I would like to know people using this software. Regards, Juan

12 February 2025 7,119 2 View

About Fortran and defining the units?

Hi to all. I am doing a large set of calculations employing as input files called 1.log, 2.log, 3.log,......, 300.log. Usually I use this definition for the input file: OPEN(5,FILE='...

13 July 2020 5,349 12 View

Does anyone know a program (windows 32 or 64) with Extended Huckel Overlap Matrix?

Does anyone know a program (windows 32 or 64) having the option of printing the OVERLAP matrix (in the log or equivalent file)? Txs.

05 January 2015 7,296 2 View

can anyone help me with my problem using Statistica software?

I am building a database of reactivity indices used in QSAR studies using Statistica software. I have one column with the atomic numbers and I am interested in extracting a subset with the data...

12 April 2014 9,251 2 View

Can anyone help with a problem in Autogrid 4 (Autodock)?

I am running AutoDockTools 1.5.6 under Windows 7 (32-bit, in Spanish). During running autogrid4 I encounter the ERROR: can't find or open receptor PDBQT file "Protein.pdbqt". I followed almost...

19 February 2014 9,235 36 View