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Molcas MBPT2 (Read 1703 times)
Gerrit-Jan Linker
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Molcas MBPT2
10.11.11 at 12:44:57
 
Molcas MBPT2
 
The MBPT2 program in Molcas can be used to perform MP2 (Moller Plessett to second order) calculations based on a HF wavefunction.
 
It is important to not include core electrons in the calculation. Core basisfunctions do not describe the core electrons very well and correlating these may not lead to correct results. In fact core MO's are automatically selected as frozen orbitals.
 
See also:
http://molcas.org/documentation/manual/node83.html
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« Last Edit: 01.01.12 at 21:00:29 by Gerrit-Jan Linker »  

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