Page 1 of 1

Problem Running Two photon absorption in a duplet molecule

Posted: 03 Dec 2018, 17:45
by eduardocpu
Hello, Everyone, I have trying to obtain the two-photon absorption spectrum using DFT (CAMB3LYP) of the pigment blue 15 it is a molecule that presents a spin multiplicity of two and when I am doing the calculation I get this message: open-shell DFT quadratic response not implemented for parallel calculations. , is there a way I can remove the parallel calculation or do I have to follow a different approach?

Thank You,

p.s: attached is the output file

Re: Problem Running Two photon absorption in a duplet molecule

Posted: 03 Dec 2018, 19:57
by hjaaj
Yes, you just remove the .PARALLEL from your input .dal file. (But 30 roots will take a very long time ... probably weeks judging from the 7.5h for the DFT itself with 7 MPI.)

Note that if you have saved files from your DFT optimization, you can restart with the converged orbitals.

Re: Problem Running Two photon absorption in a duplet molecule

Posted: 08 Dec 2018, 12:46
by xiongyan21
Perhaps the initial geometry is not so suitable that the energy still fluctuates after 12 step iteration, and it is very slow although I have not delete .PARALLEL so that I will not wait for the error to appear
...***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************

C1-DIIS algorithm; max error vectors = 8

Iter Total energy Error norm Delta(E) DIIS dim.
-----------------------------------------------------------------------------
@ 1 -3300.88802878 9.49979D+00 -3.30D+03 1
Virial theorem: -V/T = 2.005735
@ MULPOP H -0.22; H -0.21; H -0.21; H -0.22; H -0.22; H -0.21; H -0.21; H -0.22; H -0.22; H -0.21;
@ H -0.21; H -0.22; H -0.22; H -0.21; H -0.21; H -0.22; C 0.37; C 0.37; C -0.04; C 0.22;
@ C 0.22; C -0.04; C 0.42; C 0.42; C 0.37; C 0.37; C -0.04; C 0.22; C 0.22; C -0.04;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
and singly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 2 -3263.67237249 1.84770D+01 3.72D+01 2
Virial theorem: -V/T = 2.012652
@ MULPOP H 0.19; H 0.19; H 0.19; H 0.19; H 0.19; H 0.19; H 0.19; H 0.19; H 0.19; H 0.19;
@ H 0.19; H 0.19; H 0.19; H 0.19; H 0.19; H 0.19; C -0.40; C -0.40; C -0.51; C -0.48;
@ C -0.47; C -0.51; C -0.39; C -0.38; C -0.40; C -0.40; C -0.50; C -0.47; C -0.48; C -0.50;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
and singly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -3302.22027207 1.06809D+01 -3.85D+01 3
Virial theorem: -V/T = 1.989847
@ MULPOP H 0.21; H 0.20; H 0.20; H 0.21; H 0.21; H 0.20; H 0.20; H 0.21; H 0.21; H 0.20;
@ H 0.20; H 0.21; H 0.21; H 0.20; H 0.20; H 0.21; C -0.04; C -0.04; C -0.10; C -0.09;
@ C -0.09; C -0.10; C 0.11; C 0.11; C -0.04; C -0.04; C -0.11; C -0.09; C -0.09; C -0.10;
3 Level shift: doubly occupied orbital energies shifted by -2.00D-01
and singly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -3304.80462097 6.59344D+00 -2.58D+00 4
Virial theorem: -V/T = 1.996057
@ MULPOP H 0.19; H 0.17; H 0.17; H 0.19; H 0.19; H 0.17; H 0.17; H 0.19; H 0.19; H 0.17;
@ H 0.17; H 0.19; H 0.19; H 0.17; H 0.17; H 0.19; C 0.25; C 0.26; C -0.14; C -0.09;
@ C -0.09; C -0.14; C 0.16; C 0.16; C 0.25; C 0.25; C -0.14; C -0.09; C -0.09; C -0.14;
4 Level shift: doubly occupied orbital energies shifted by -2.00D-01
and singly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 5 -3305.68140951 5.11024D+00 -8.77D-01 5
Virial theorem: -V/T = 1.998820
@ MULPOP H 0.16; H 0.15; H 0.15; H 0.16; H 0.16; H 0.15; H 0.15; H 0.16; H 0.16; H 0.15;
@ H 0.15; H 0.16; H 0.16; H 0.15; H 0.15; H 0.16; C 0.24; C 0.24; C -0.10; C -0.10;
@ C -0.10; C -0.11; C 0.03; C 0.03; C 0.24; C 0.24; C -0.11; C -0.10; C -0.10; C -0.10;
5 Level shift: doubly occupied orbital energies shifted by -2.00D-01
and singly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 6 -3306.32236716 2.58215D+00 -6.41D-01 6
Virial theorem: -V/T = 2.001056
@ MULPOP H 0.17; H 0.15; H 0.15; H 0.17; H 0.17; H 0.15; H 0.15; H 0.17; H 0.17; H 0.15;
@ H 0.15; H 0.17; H 0.17; H 0.15; H 0.15; H 0.17; C 0.30; C 0.30; C -0.15; C -0.13;
@ C -0.13; C -0.15; C 0.07; C 0.07; C 0.30; C 0.30; C -0.15; C -0.13; C -0.13; C -0.15;
6 Level shift: doubly occupied orbital energies shifted by -2.00D-01
and singly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 7 -3306.54008912 7.70821D-01 -2.18D-01 7
Virial theorem: -V/T = 2.003191
@ MULPOP H 0.16; H 0.14; H 0.14; H 0.16; H 0.16; H 0.14; H 0.14; H 0.16; H 0.16; H 0.14;
@ H 0.14; H 0.16; H 0.16; H 0.14; H 0.14; H 0.16; C 0.38; C 0.38; C -0.16; C -0.12;
@ C -0.12; C -0.17; C 0.04; C 0.04; C 0.38; C 0.38; C -0.17; C -0.12; C -0.12; C -0.17;
7 Level shift: doubly occupied orbital energies shifted by -1.00D-01
and singly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 8 -3306.37378746 2.89099D+00 1.66D-01 8

Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 2.006633
@ MULPOP H 0.16; H 0.14; H 0.14; H 0.16; H 0.16; H 0.14; H 0.14; H 0.16; H 0.16; H 0.14;
@ H 0.14; H 0.16; H 0.16; H 0.14; H 0.14; H 0.16; C 0.28; C 0.28; C -0.19; C -0.16;
@ C -0.16; C -0.19; C 0.07; C 0.07; C 0.28; C 0.28; C -0.19; C -0.16; C -0.16; C -0.19;
8 Level shift: doubly occupied orbital energies shifted by -1.00D-01
and singly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 9 -3306.41511859 2.60625D+00 -4.13D-02 8
Virial theorem: -V/T = 2.006278
@ MULPOP H 0.16; H 0.15; H 0.15; H 0.16; H 0.16; H 0.15; H 0.15; H 0.16; H 0.16; H 0.15;
@ H 0.15; H 0.16; H 0.16; H 0.15; H 0.15; H 0.16; C 0.30; C 0.30; C -0.20; C -0.17;
@ C -0.17; C -0.20; C 0.08; C 0.08; C 0.30; C 0.30; C -0.20; C -0.17; C -0.17; C -0.20;
9 Level shift: doubly occupied orbital energies shifted by -1.00D-01
and singly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 10 -3306.42766710 2.57008D+00 -1.25D-02 8
Virial theorem: -V/T = 2.006300
@ MULPOP H 0.16; H 0.14; H 0.14; H 0.16; H 0.16; H 0.14; H 0.14; H 0.16; H 0.16; H 0.14;
@ H 0.14; H 0.16; H 0.16; H 0.14; H 0.14; H 0.16; C 0.30; C 0.30; C -0.20; C -0.16;
@ C -0.16; C -0.20; C 0.07; C 0.07; C 0.30; C 0.30; C -0.20; C -0.16; C -0.16; C -0.20;
10 Level shift: doubly occupied orbital energies shifted by -1.00D-01
and singly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 11 -3306.43718950 2.51408D+00 -9.52D-03 8
Virial theorem: -V/T = 2.006267
@ MULPOP H 0.16; H 0.14; H 0.14; H 0.16; H 0.16; H 0.14; H 0.14; H 0.16; H 0.16; H 0.14;
@ H 0.14; H 0.16; H 0.16; H 0.14; H 0.14; H 0.16; C 0.30; C 0.30; C -0.20; C -0.16;
@ C -0.16; C -0.20; C 0.07; C 0.07; C 0.30; C 0.30; C -0.20; C -0.16; C -0.16; C -0.20;
11 Level shift: doubly occupied orbital energies shifted by -1.00D-01
and singly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 12 -3306.51886353 1.96602D+00 -8.17D-02 8
Virial theorem: -V/T = 2.005801
@ MULPOP H 0.16; H 0.14; H 0.14; H 0.16; H 0.16; H 0.14; H 0.14; H 0.16; H 0.16; H 0.14;
@ H 0.14; H 0.16; H 0.16; H 0.14; H 0.14; H 0.16; C 0.30; C 0.30; C -0.19; C -0.16;
@ C -0.16; C -0.19; C 0.08; C 0.08; C 0.30; C 0.30; C -0.19; C -0.16; C -0.16; C -0.19;
12 Level shift: doubly occupied orbital energies shifted by -1.00D-01
and singly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------