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Using Cholesky integral decomposition (Read 2539 times)
Gerrit-Jan Linker
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Using Cholesky integral decomposition
20.12.11 at 10:30:41
Using Cholesky integral decomposition
Integral decomposition with the Cholesky method can be used to lower the number of integrals to calculate. In Molcas there are a number of options to play with. The main option is the accuracy to which the decomposition should be performed.
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Geometry optimisation of H2O using the ANO-S basisset using different levels of decomposition (low, medium, high).  
Method: Loop over Seward + SCF + MBPT2 + ALASKA + SLAPAF
The optimum bond angle in dependence of the accuracy of the Cholesky decomposition:
no decomposition: 104.235 degrees
high choleski: 104.238
medium choleski: 104.199
low choleski: 104.184
The default is low choleski. So just using the CHOLESKI keywork without specifying low/medium/high uses LOW!! accuracy.
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« Last Edit: 20.12.11 at 10:31:08 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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