rasscf maxBLB and maxROT values

Posted by Alessandro Cembran on May 28, 2002 at 10:42:47:

Dear all,
I runned a single-state casscf (12,12) on the 1st excited state of a very large system
(372 basis functions, symmetry=S1).
The delta E gained quickly the threshold of 1.0E-6, but the maxBLB and maxROT values
didn't gain the 1.0E-4 threshold. These values didn't decrease below 0.5E-3, even after
a lot of iteration. I tried to use a level shift of 1.5, but the problem still remained.
One solution is to raise the thresholds, but this can be dangerous, because I want to run
the caspt2 on the rasscf wavefunction, and to do so the 1st order wavwfunction should be
well-converged.
Any suggestion?

Follow Ups:

• Re: rasscf maxBLB and maxROT values Jim Loansa 23:13:44 6/05/02 (0) 64.3.87.37
• Re: rasscf maxBLB and maxROT values Björn Roos 07:48:59 5/29/02 (0) 130.235.29.117

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: Dear all, : I runned a single-state casscf (12,12) on the 1st excited state of a very large system : (372 basis functions, symmetry=S1). : The delta E gained quickly the threshold of 1.0E-6, but the maxBLB and maxROT values : didn't gain the 1.0E-4 threshold. These values didn't decrease below 0.5E-3, even after : a lot of iteration. I tried to use a level shift of 1.5, but the problem still remained. : One solution is to raise the thresholds, but this can be dangerous, because I want to run : the caspt2 on the rasscf wavefunction, and to do so the 1st order wavwfunction should be : well-converged. : Any suggestion?