11 Questions 107 Answers 0 Followers
Questions related from Joaquim Mª Rius Bartra
Dear all, I am studying the calibration with PLS methods and, a point that I could not find, is the form that the initial matrix of the spectra is build. Which parameters are used? Is...
05 May 2016 1,272 3 View
I am searching a program to draw, with a good quality, a potential curve of a reaction to be added to an article. Which is the usual way to draw it, which programs do you use? Thank you very much
01 January 2016 717 8 View
Hello, I have been trying to include tunnelling correction to my rate constant and activation energies, but it is not clear how apply it and how to calculate it. In some studies they used Truhlar...
07 July 2015 8,410 8 View
Hello all, I am searching for a good art image of a section of Optic Fiber with the possibility to cite it. I am interested in see the results of CVD. Thank you very much.
05 May 2015 881 1 View
Computational Chemistry has the basic application in academic field. Years ago there was the idea that the application in industry could help a lot to design new products but it seems that this...
03 March 2015 6,578 6 View
When I was studying adiabatic methods (hybrids) the first to apply three parameters to correlation integral was Perdew, giving the B3PW91. Later, it was suggested to apply full correlation method...
03 March 2015 9,776 6 View
Hello, Recently I recalculate the thermochemistry of a reaction with CCSD(T)/CBS and the results are more lower in energy than how I assumed. The original information was with...
01 January 2015 1,001 8 View
I would like to know how I can perform the velocity of the CCSD(T) calculation. Should I put more CPU or increment the RAM memory like in MP2 calculation? What is a suitable way? Thank you very much.
12 December 2014 5,157 16 View
Hello, I have an article that uses a ccsd(t)/cbs calculations. I want to reproduce this calculations but I couldn't find any references about cbs (complet basis set) or how can I configure in...
11 November 2014 4,004 6 View
Hello, Recently I start running ccsd(t) calculations in g09 but the output tells that a variables are required for run the job. I am gamess user it don't give this problem. I try searching the...
10 October 2014 7,084 3 View
Hello, Recently I have installed the CUDA 6.5 for window. On the other hand I have gamess.13-64.pgi.linux.blas working on a i7 4cores and I have a NVidia GT630 (2Gb).My intention was to include...
09 September 2014 562 7 View
