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Questions related from Joaquim Mª Rius Bartra
Dear all, Recently the technology in SDD disk have been developed by increasing the read-write velocities and the "lifetime" of writes such hundreds of TB. Even so, the available memory is very...
07 April 2018 6,959 8 View
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...
08 May 2016 8,882 3 View
Dear, Actually I am performing a sp CCSD(T)/aug-cc-pvQz (in gaussian09) with around 720 basis functions and 1100 primitive gaussian of size (the compound has pseudo-potential core for a metal) on...
07 December 2015 4,969 9 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...
24 March 2015 693 5 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...
06 January 2015 2,620 9 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...
17 October 2014 3,483 2 View
Hello, Recently I have made a CCSD(T) calculation, but in output only appear the results for every process, but not a global (total energy or the thermochemistry results). Should I put an input...
30 September 2014 819 1 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...
27 September 2014 9,091 6 View
