×
If you have problems during the execution of MRCC, please attach the

This information really helps us during troubleshooting

**output**with an adequate description of your case as well as the followings:- the way
*mrcc*was invoked - the way
*build.mrcc*was invoked - the output of
*build.mrcc* - compiler version (for example:
*ifort -V*,*gfortran -v*) - blas/lapack versions
- as well as gcc and glibc versions

This information really helps us during troubleshooting

# Missing state of nsnp ^3P

7 years 3 months ago #13
by yanmeiyu

*Missing state of nsnp ^3P*was created by

*yanmeiyu*

Dirac experts,

This is an old question that we meet when we work for Al+ by using the old version of MRCC.

For Al+, we find that one mj component of Al+

In details,

symm=1:

root1--1S0, root2--37182.93 (

symm=2:

root1--1S0, root2--37247.25 (

For

Attached is fort.56 that we used. We find that the MINP file is of the same role with fort.56, therefore we use fort.56 to define our calculation directly.

fort.57.symm1:

1

1 1 7 6 1.0

1

1 1 8 6 1.0

1

1 1 9 6 1.0

fort.57.symm2

1

1 1 64 6 1.0

1

1 1 65 6 1.0

1

1 1 66 6 1.0

Best regards,

Yanmei

This is an old question that we meet when we work for Al+ by using the old version of MRCC.

For Al+, we find that one mj component of Al+

^{3}P_{1}is missing. This calculation is implemented under C2v , which has two spatial symmetry i.e., symm=1, and 2. By using nsing=1 and ntrip=3, we obtain four roots for each symm, which can be assigned by referring to NIST data. One root is ns^{2}^{1}S_{0}, and the other three roots are nsnp^{3}P.In details,

symm=1:

root1--1S0, root2--37182.93 (

^{3}P_{0}), root3--37376.71 (^{3}P_{2}), root4--37376.71(^{3}P_{2})symm=2:

root1--1S0, root2--37247.25 (

^{3}P_{1}), root3--37376.71 (^{3}P_{2}), root4--37376.71(^{3}P_{2})For

^{3}P_{1}, there should be two components mj=0 and mj=1. Therefore, the above results lack one mj component for^{3}P_{1}. We cannot find reason so far. Could you suggest us, thank you very mcuh!Attached is fort.56 that we used. We find that the MINP file is of the same role with fort.56, therefore we use fort.56 to define our calculation directly.

fort.57.symm1:

1

1 1 7 6 1.0

1

1 1 8 6 1.0

1

1 1 9 6 1.0

fort.57.symm2

1

1 1 64 6 1.0

1

1 1 65 6 1.0

1

1 1 66 6 1.0

Best regards,

Yanmei

Please Log in or Create an account to join the conversation.

7 years 3 months ago #14
by kallay

Best regards,

Mihaly Kallay

Replied by

*kallay*on topic*Missing state of nsnp ^3P*
Dear Yanmei,

Even if you have a good initial guess, it is not guaranteed that the iterative procedure will converge to the desired roots.

The simplest solution is to use the brute-force trial vector generation, that is, to run CCS for, lets say, 50 roots, and then restart the CCSD, CCSDT, etc. calculation selecting the desired roots. See note 7 for the description of keyword rest in the manual. Even in this case it is not guaranteed that you get all Mj states.

But what is the application for which you need all the Mj states?

Even if you have a good initial guess, it is not guaranteed that the iterative procedure will converge to the desired roots.

The simplest solution is to use the brute-force trial vector generation, that is, to run CCS for, lets say, 50 roots, and then restart the CCSD, CCSDT, etc. calculation selecting the desired roots. See note 7 for the description of keyword rest in the manual. Even in this case it is not guaranteed that you get all Mj states.

But what is the application for which you need all the Mj states?

Best regards,

Mihaly Kallay

The following user(s) said Thank You: yanmeiyu

Please Log in or Create an account to join the conversation.

7 years 3 months ago #15
by yanmeiyu

Replied by

*yanmeiyu*on topic*Missing state of nsnp ^3P*
Dear Kallay,

Thank you for your suggestion. We will try.

For a state with nonzero j, we need all Mj component to give the the tensor/scalar polarizability of this state.

Best regards,

Yanmei

Thank you for your suggestion. We will try.

For a state with nonzero j, we need all Mj component to give the the tensor/scalar polarizability of this state.

Best regards,

Yanmei

Please Log in or Create an account to join the conversation.

7 years 3 months ago #16
by kallay

Best regards,

Mihaly Kallay

Replied by

*kallay*on topic*Missing state of nsnp ^3P*
Dear Yanmei,

But what approach do you follow for the calculation of polarizabilities? I would simply calculate them by numerical differentiation wrt the electric field. Then you don't need all the Mj components.

But what approach do you follow for the calculation of polarizabilities? I would simply calculate them by numerical differentiation wrt the electric field. Then you don't need all the Mj components.

Best regards,

Mihaly Kallay

The following user(s) said Thank You: yanmeiyu

Please Log in or Create an account to join the conversation.

7 years 3 months ago #17
by yanmeiyu

Replied by

*yanmeiyu*on topic*Missing state of nsnp ^3P*
Dear Kallay,

We follow your work [PRA 83, 030503 (2011)] and our work published in PRA 88, 052518 (2013).

I don't understand your say "you don't need all the Mj components". Under the electrio field, ^3P_1 state will break into mj=0 and mj=+/1 components. What we fit is the specific components. We need all the three components to give the polarizability of ^3P_1.

Best regards,

Yanmei

We follow your work [PRA 83, 030503 (2011)] and our work published in PRA 88, 052518 (2013).

I don't understand your say "you don't need all the Mj components". Under the electrio field, ^3P_1 state will break into mj=0 and mj=+/1 components. What we fit is the specific components. We need all the three components to give the polarizability of ^3P_1.

Best regards,

Yanmei

Please Log in or Create an account to join the conversation.

Time to create page: 0.029 seconds