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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2021-02-18 15:42:30
- wsr
- Member
- Registered: 2021-02-18
- Posts: 2
[SOLVED] How to modify max iterations of CI in CASSCF calculations?
RASSCF iterations: Energy and convergence statistics
----------------------------------------------------
Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
iter iter root energy change param element value shift minimum type update hh:mm:ss
No convergence in the CI section: MAXJT will be increased to 24
Nr of preliminary CI iterations: 12
No convergence in the CI section: MAXJT will be increased to 24
Total energies have been shifted. Add -2000.00 au
1 12 6 1 -86.34702916 0.00E+00 0.14E-01 16 131 1 0.65E-01* 0.53 0.00 SX NO 0:02:12
No convergence in the CI section: MAXJT will be increased to 36I want to increase max iterations of CI at first CASSCF iteration. I've tried 'CIMX' in Manual 4.2.45.8.1, but it didn't change anything. By the way, the default value of CIMX is 100, according to manual, but it looks like to be 12 in my output.
Thanks.
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#2 2021-02-18 16:26:32
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] How to modify max iterations of CI in CASSCF calculations?
The number of CI iterations in the first few SCF iterations is reduced, you shouldn't be worried about it. If it bothers you, you could try: TIGHT = 1.0e-4 1.0e-3 (these are default values, but by giving them explicitly I believe this reduction is disabled).
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#3 2021-02-19 05:50:13
- wsr
- Member
- Registered: 2021-02-18
- Posts: 2
Re: [SOLVED] How to modify max iterations of CI in CASSCF calculations?
It works. Thank you.
The number of CI iterations in the first few SCF iterations is reduced, you shouldn't be worried about it. If it bothers you, you could try: TIGHT = 1.0e-4 1.0e-3 (these are default values, but by giving them explicitly I believe this reduction is disabled).
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