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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2017-07-02 08:11:14
- David
- Member
- Registered: 2017-05-16
- Posts: 85
CASSCF optimize a minima cannot be convergenced
I want optimize a t2 state,But I have tried a variety of initial guess geommetry,use the small basis set or active space, a minima cannot be reached. the energy swings back and forth, none of a convergence limit has reached.So I really appreciate who can give me some hints!Thanks a lot. 
Last edited by David (2017-07-02 08:12:13)
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#2 2017-07-02 14:23:10
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: CASSCF optimize a minima cannot be convergenced
How far is the T1 state? You could have a crossing between the states, in which case there may be no proper T2 minimum. Try locating a T1/T2 conical intersection.
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#3 2017-07-07 07:32:03
- David
- Member
- Registered: 2017-05-16
- Posts: 85
Re: CASSCF optimize a minima cannot be convergenced
How far is the T1 state? You could have a crossing between the states, in which case there may be no proper T2 minimum. Try locating a T1/T2 conical intersection.
I am glad for your response,thank you.Actually I again try a new structure with state average 2 as initial guess ,It has been run about 200 cycles to a 'minima',It shows a
transition state .
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -1123.94567872 0.00000000 0.000195-0.000117 lnm093 0.008235 lnm003 -1123.94567881 RS-RFO None 0
2 -1123.94567868 0.00000003 0.000706 0.000478 lnm093 -0.007824 lnm001 -1123.94567875 RS-RFO BFGS 1
3 -1123.94567845 0.00000023 0.000400 0.000264 lnm093 0.007020 lnm001 -1123.94567871 RS-RFO BFGS 1
4 -1123.94567291 0.00000554 0.009714-0.006727 lnm093 0.009455 lnm003 -1123.94567853 RS-RFO BFGS 1
5 -1123.94567863 -0.00000572 0.000147 0.000088 lnm093 0.006942 lnm001 -1123.94567868 RS-RFO BFGS 1
6 -1123.94567882 -0.00000019 0.000061-0.000020 lnm093 -0.001798 lnm002 -1123.94567883 RS-RFO BFGS 1
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 0.5184E-03 0.1200E-02 Yes + 0.6795E-05 0.3000E-03 Yes +
+-----+----------------------------------+----------------------------------+
+ Max + 0.8543E-03 0.1800E-02 Yes + 0.2028E-04 0.4500E-03 Yes +
+-----+----------------------------------+----------------------------------+
Geometry is converged in 6 iterations to a Transition State StructureOffline