Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods.
Local coupled cluster methods were applied for the automated generation of accurate multidimensional potential energy surfaces for a set of test molecules ranging from six to nine atoms. Based on these surfaces anharmonic fundamental frequencies were computed using vibrational self-consistent field and configuration interaction methods. The computed vibrational frequencies are compared to those obtained from similar calculations using conventional coupled cluster methods and to experimental values. The results from local and conventional methods are found to be of similar accuracy and in close agreement with experimental values. In addition, an efficient parallelization of the fully automated surface generation code is presented.
Hrenar
Tomica
T
Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
Werner
Hans-Joachim
HJ
Rauhut
Guntram
G