Article ID Journal Published Year Pages File Type
5375868 Chemical Physics 2008 8 Pages PDF
Abstract
Different approaches to the solution of restricted open-shell equations are summarized and a general implementation for the first excited singlet state in the Car-Parrinello molecular dynamics code (CPMD) is presented. For molecular dynamics simulations where energy conservation is an important criterion, different choices of parameters are necessary depending on the particular chemical situation.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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