Uni mainz single party

durch  |  30-Mar-2016 21:20

With this interface, calculations can be also performed using methods with an approximate treatment of higher excitations such as, for example, CCSDT(Q), CC4, etc.

Uni mainz single party-39Uni mainz single party-35Uni mainz single party-11

and CC calculations using a QRHF reference function are possible.

At the MP2 level, also spin-component scaled MP2 (SCS-MP2) calculations can be carried out.

In the case of open-shell systems, besides the usual spin-orbital based CC scheme (using either UHF, ROHF, or QRHF reference functions) partially-spin-adapted and spin-restricted CC (PSA-CCSD and SR-CCSD) calculations are possible.

Furthermore, for the treatment of open-shell singlets, a two-determinant CC (TD-CC) scheme is provided.

Some of them complete their entire studies here and some of them spend one or two semesters studying here on the grounds of cooperation agreements with the University of Applied Sciences Mainz.

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