Calculating Excited Electronic States using MRCC

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6 years 3 months ago #168 by kallay
You should specify the reference determinant in the MINP file, e.g.:

refdet=vector
2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

If you want to run an MRCCSDT calculation, you should also define the active space using active keyword.

Best regards,
Mihaly Kallay

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6 years 3 months ago #169 by samstohme
1- If we have 2 atoms (diatomic molecule) in the present work, how can we present the input records of the vector of each atom? Shall we put each atom on a new line? Which atom shall we start with?

2- Is the ECP included in the refdet=vector?

3- If we have a doubly occupied orbital and it is active, shall we consider it 2 or 1?

Thank you very much for your continuous help and support...

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6 years 3 months ago #170 by kallay
Please read the description of keyword refdet in the manual.

1. You have as many integers in the line following refdet=vector as the number of correlated orbitals, the number of atoms is irrelevant. See my previous comment.

2. ECPs are not included, only the correlated orbitals.

3. 2 is required for doubly occupied orbitals, 1 for singly occupied ones.

Best regards,
Mihaly Kallay

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6 years 3 months ago #171 by samstohme
Sure Professor! I have read all the keywords required to be written in the MINP file. The following is the last version of the MINP file:

iface=molpro
nstates=3
calc=CCSDT
active=vector
0 1 0 0 0 1 1 0 0 0 0 1 1 1 1
refdet=vector
2 1 2 2 2 1 1 2 2 2 2 1 1 0 0
mem=20000000000

Unfortunately, the program is still giving the same results as the ground state after execution it!! Is there anything still missing?!

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6 years 3 months ago #172 by kallay
As far as I understand you have 5 correlated electrons. Then the definition of the reference determinant, that is, the line after refdet=vector is not correct since the sum of the integers in that line should be equal to 5.

Best regards,
Mihaly Kallay

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6 years 3 months ago #173 by samstohme
Yes, 5 correlated electrons are considered in the calculations. I am studying the NaYb molecule by taking the ECP60MDF for the Yb-atom and a basis set for the Na atom with all electron scheme (All 11 electrons are considered). The CAS is:
occ,12,5,5,1;
core,4,2,2,0;
wf,21,1,1;

So, I changed the following in the MINP file:
active=vector
0 1 0 0 0 1 1 1 1 0 0 0 0 111111111 1

refdet=vector
2 2 2 2 2 1 0 2 2 2 2 2 0 0 0

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