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Authors: Silvia Casassa, Lorenzo Maschio, Migen Halo, Denis Usvyat, Martin Schuetz, Cesare Pisani CRYSCOR[1] is the post-HF option of CRYSTAL[2]. This project involves researchers from different countries. The strategy adopted in the development of the method aims at combining the capabilities of the CRYSTAL code, such as the full use of symmetry and the localization of the HF orbitals, with the local approach of the MOLPRO[3] code, to the solution of the correlation problem in large molecules. The aim of the project is a general-purpose robust code to achieve electron correlation in non conducting crystal. Its main features are presented and commented, particularly as regards the extension of the local MP2 equations to periodic systems. Preliminary results for some applications are shown. [1] www.cryscor.unito.it [2] www.crystal.unito.it [3] www.molpro.net |
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