[molpro-user] Convergence thresholds in UHF-SCF calculations

[Amrit Jalan]

Hi,

I am trying to change the convergence thresholds in a UHF-SCF calculation
but haven’t had much luck. I tried the “accu” keyword after the UHF
directive but the program reverted to the default value. My input is given
below:



geomtyp=xyz

geometry=ts2.xyz



basis = aug-cc-pVDZ

uhf,accu=5



The output has this:



1PROGRAM * UHF-SCF       Authors: W. Meyer, H.-J. Werner





 NUMBER OF ELECTRONS:      24+   24-    SPACE SYMMETRY=1    SPIN
SYMMETRY=Singlet

 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-07 (Energy)

 MAX. NUMBER OF ITERATIONS:       60

 INTERPOLATION TYPE:            DIIS

 INTERPOLATION STEPS:              2 (START)      1 (STEP)

 LEVEL SHIFTS:                  0.30 (ALPHA)   0.30 (BETA)



Any info on where the above convergence thresholds are coming from and how
they can be changed would be very helpful. Also, I have noticed that the
defaults change depending on the calculation being run. If this is so, is
there someplace where this information is available?



Thanks,
Amrit
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