No determinants for given CI roots

[Giorgio Visentin]

Dear sirs,

I am performing a CI computation on Gd (II) (4f^7 (^8S^o)5d(^9D^o)6s ^10D^o, J = 5/2). I would like to get the Mj components of the electronic ground state. Therefore, I asked the program to retrieve the 5u, 3u, 1u roots, plus the g analogs to check the energy difference.

The CI computations started from a MRSCF wave function with three open shells: the first for 4f^7, the second for 5d, the third for 6s. The CI computation finds no states for the given roots. 

Would you know which mistake I did? The output is attached to this email.

I thank you very much for your time and I profit of this email to thank you also for the previous troubleshooting.

Kind regards,

Giorgio Visentin

[Peterson, Kirk]

Dear Giorgio,

 

Shouldn’t your GAS shell currently specified as

 

15 17 / 1 5

 

be

 

15 17 / 6  0

 

Since the 7s and 6d are both  gerade?

 

Regards,  -Kirk

 

 

From: dirac...@googlegroups.com <dirac...@googlegroups.com> on behalf of Giorgio Visentin <grgvi...@gmail.com>
Date: Tuesday, November 14, 2023 at 8:07 AM
To: dirac...@googlegroups.com <dirac...@googlegroups.com>
Subject: [dirac-users] No determinants for given CI roots

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[Peterson, Kirk]

Oops, of course I meant the 5d and 6s, not 6d and 7s  (too used to actinides I guess).

 

-Kirk

 

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[Giorgio Visentin]

Dear Kirk,

I implemented your suggestion, but, still, I got the same error. The only thing I noticed in the SCF computation is that the ground configuration is there written as 4f^7 6s 5d, rather than 4f^7 5d 6s. May this be the reason for the CI error? Is there a way to solve it?

Best regards,

Giorgio

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[Peterson, Kirk]

Dear Giorgio,

 

That shouldn’t matter in this case. In case no one else chimes in, I’ll try to find some time later today to dig a little deeper.

 

Best regards,

 

-Kirk

 

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[Hans Jørgen Aagaard Jensen]

Dear Giorgio,

 

Could you try a smaller test calculation, without all the virtual orbitals from the SCF? I.e.

 

.INACTIVE                                                                                          

14 9                                                                                               

.GAS SHELLS                                                                                        

4                                                                                                  

1 2 / 1 0                                                                                          

7 8 / 0 3                                                                                          

14 15 / 0 7                                                                                        

17 17 / 6 0                    

 

 

Best regards, Hans Jørgen

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[Giorgio Visentin]

Dear Hans Joergen,

I implemented the corrections you suggested. Unfortunately, the calculation returned the same error message. I cannot figure out what ia wrong in the computation, since the SCF calculation looks fine.

Best regards,

Giorgio

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[Kenneth Dyall]

With the configuration 4f^7 5d^1 6s^1, you won't find roots with even parity. Maybe that's the problem?

Ken.

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[Giorgio Visentin]

Dear Ken,

In the input I asked both for odd and even parity roots, so to check for the presence of some bug generating the error message.

Best regards,

Giorgio

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