RASSCF calculation not converging

Posted by Reece on December 05, 2013 at 12:00:32:

I'm trying a 36e in 23 orbitals RASSCF calculation on the CrF6 system and I'm having problems converging the wavefunction.

The energy and rotational criteria converges however the BLB value does not and I can't seem to remedy this. Could you please provide some help?

Thanks
Reece

Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min)
iter iter root energy change param element value shift minimum type update CPU
188 1 50 1 -646.53315563 0.23E-12 0.39E-12 1 3 4 0.54E-01* 0.14 0.21 LS YES 0.03
189 1 50 1 -646.53315563 -0.18E-11 -0.82E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03
190 1 50 1 -646.53315563 0.16E-11 0.59E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03
191 1 50 1 -646.53315563 0.14E-11 0.21E-12 1 3 4 0.54E-01* 0.14 0.21 LS YES 0.03
192 1 50 1 -646.53315563 -0.11E-11 -0.43E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03
193 1 50 1 -646.53315563 -0.45E-12 -0.28E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03
194 1 50 1 -646.53315563 -0.23E-12 0.12E-12 1 3 4 0.54E-01* 0.14 0.21 LS YES 0.03
195 1 50 1 -646.53315563 0.91E-12 -0.20E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03
196 1 50 1 -646.53315563 0.27E-11 -0.15E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03
197 1 50 1 -646.53315563 -0.27E-11 0.00E+00 1 3 4 0.54E-01* 0.14 0.21 LS YES 0.03
198 1 50 1 -646.53315563 0.11E-11 -0.18E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03
199 1 50 1 -646.53315563 -0.68E-12 -0.15E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03
200 1 50 1 -646.53315563 -0.16E-11 0.12E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03
No convergence after200 iterations
201 1 50 1 -646.53315563 0.34E-11 0.12E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03

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Re: RASSCF calculation not converging Leon Freitag 14:19:21 12/09/13 (0)

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if B is 1s22s22p1, what is Li?

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Comments:
: Hi : I'm trying a 36e in 23 orbitals RASSCF calculation on the CrF6 system and I'm having problems converging the wavefunction. : The energy and rotational criteria converges however the BLB value does not and I can't seem to remedy this. Could you please provide some help? : Thanks : Reece : Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Time(min) : iter iter root energy change param element value shift minimum type update CPU : 188 1 50 1 -646.53315563 0.23E-12 0.39E-12 1 3 4 0.54E-01* 0.14 0.21 LS YES 0.03 : 189 1 50 1 -646.53315563 -0.18E-11 -0.82E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03 : 190 1 50 1 -646.53315563 0.16E-11 0.59E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03 : 191 1 50 1 -646.53315563 0.14E-11 0.21E-12 1 3 4 0.54E-01* 0.14 0.21 LS YES 0.03 : 192 1 50 1 -646.53315563 -0.11E-11 -0.43E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03 : 193 1 50 1 -646.53315563 -0.45E-12 -0.28E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03 : 194 1 50 1 -646.53315563 -0.23E-12 0.12E-12 1 3 4 0.54E-01* 0.14 0.21 LS YES 0.03 : 195 1 50 1 -646.53315563 0.91E-12 -0.20E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03 : 196 1 50 1 -646.53315563 0.27E-11 -0.15E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03 : 197 1 50 1 -646.53315563 -0.27E-11 0.00E+00 1 3 4 0.54E-01* 0.14 0.21 LS YES 0.03 : 198 1 50 1 -646.53315563 0.11E-11 -0.18E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03 : 199 1 50 1 -646.53315563 -0.68E-12 -0.15E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03 : 200 1 50 1 -646.53315563 -0.16E-11 0.12E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03 : No convergence after200 iterations : 201 1 50 1 -646.53315563 0.34E-11 0.12E-12 1 3 4 0.54E-01* 0.14 0.79 QN YES 0.03

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