Molcas Forum

LucaBabetto

Member

Registered: 2018-11-21

Posts: 31

[SOLVED] CASPT2 wavefunction composition

Hello,

I'm running SOC-CAS(6,7)PT2 calculations on Eu(III) complexes, and I want to calculate the % composition of each state's wavefunction. In the RASSI module, I can see a section with almost what I need:

Weights of the five most important spin-orbit-free states for each spin-orbit state.

 SO State  Total energy (au)           Spin-free states, spin, and weights
 -------------------------------------------------------------------------------------------------------
    1        -0.015025       1 3.0  0.3017    2 3.0  0.2177    3 3.0  0.1357    5 3.0  0.1040    4 3.0  0.0959
    2        -0.014101       1 3.0  0.4058    2 3.0  0.2643    5 3.0  0.0942    3 3.0  0.0825    4 3.0  0.0662
    3        -0.013283       3 3.0  0.2569    1 3.0  0.2310    2 3.0  0.2133    4 3.0  0.1191    5 3.0  0.1014
    4        -0.011390       1 3.0  0.2735    5 3.0  0.1531    6 3.0  0.1486    7 3.0  0.1343    4 3.0  0.1284
    5        -0.010589       1 3.0  0.2904    2 3.0  0.2423    3 3.0  0.2161    4 3.0  0.1283    7 3.0  0.0389
    6        -0.010341       1 3.0  0.2641    3 3.0  0.2075    2 3.0  0.1932    5 3.0  0.1165    6 3.0  0.0637
    7        -0.009506       1 3.0  0.3728    4 3.0  0.2155    5 3.0  0.1670    7 3.0  0.0591    6 3.0  0.0560
    8        -0.008512       4 3.0  0.2392    5 3.0  0.2247    3 3.0  0.1515    6 3.0  0.1113    1 3.0  0.1103
    9        -0.007899       6 3.0  0.3178    7 3.0  0.2898    2 3.0  0.1435    3 3.0  0.0928    1 3.0  0.0421

Which tells me that in the first SO state there is 30% of the first septuplet spin-free state, 21% of the second septuplet spin-free state, etc.

I would need to detect small contributions of other spin wavefunctions (1-2%) in these states, so not just the five major contributions, but I cannot find this information anywhere in the output file.

I've set up the calculation with MOLCAS_PRINT=2, do I need to set it at 3? Is the complete wavefunction decomposition printed somewhere else?

Thank you.

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 54

Re: [SOLVED] CASPT2 wavefunction composition

I don't know about MOLCAS_PRINT=3, but with

>>>EXPORT MOLCAS_PRINT=4

just before rassi section you get `Complex eigenvectors in basis of non-so eigenstates` printout.
Alternatively one can recover the full WF from $Project.rassi.h5 file.

LucaBabetto

Member

Registered: 2018-11-21

Posts: 31

Re: [SOLVED] CASPT2 wavefunction composition

Yes, that did the trick, thank you!