Gamess log files and time-propagation for Ni3@C48H37
收藏资源简介:
This data set contains following files: The coupled-cluster equation-of-motion with single and double excitations calculation for Ni3@C48H37 as calculted with GAMESS. The file contains all amplitudes, with which the many-body state wavefunctions were built. Three time-dependent coefficients contatining coefficients of the time-dependent Schrödinger equation, for the ultrafast laser-induced time-propagation from many-body states 2 to 6, from 2 to 44, and from 4 to 8. The first column is the time stamp. The following columns (except the last one) contain the time-dependent coefficients of all the states participating in the propagation. The last column is the total population, which should always be equal to 1 and is used as means to check the quality of the propagation.



