The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set of gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.
Geophysical Research Letters publishes short, concise research letters that present scientific advances that are likely to have immediate influence on the research of other investigators. GRL letters can focus on a specific discipline or apply broadly to the geophysical science community.
GAMESS-US is a full-featured electronic structure software package with MC-SCF, CC, DFT, and CI wave functions. QM/MM, FMO, solvation, and MD calculations are also possible.
To make a density map from a 2D set of data, the first step is to compute values for the third dimension. (Gnuplot has no facilities for computing these values automatically.) The simplest way is to make a 2D histogram; the plot is divided in small 2D regions, and the z-values are proportional to the number of points inside these regions. The following Python script will make an histogram from a time series of two dihedral angles.
S. Takayuki, und J. Makino. (2012)cite arxiv:1202.4277
Comment: 14 pages, 13 figures, submitted to ApJ. Movies and high resolution
figures are available at http://v1.jmlab.jp/~saitoh/sph/index.html.
M. Ester, H. Kriegel, J. Sander, und X. Xu. Proc. of 2nd International Conference on Knowledge Discovery and Data Mining (KDD-96), Seite 226-231. (1996)
M. Ester, H. Kriegel, J. Sander, und X. Xu. Proceedings of the Second International Conference on Knowledge Discovery and Data Mining (KDD-96), Seite 226-231. AAAI Press, (1996)