Problem Running Two photon absorption in a duplet molecule

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
eduardocpu
Posts: 1
Joined: 03 Dec 2018, 17:24
First name(s): Eduardo
Middle name(s): E
Last name(s): Romero
Affiliation: UCF
Country: United States

Problem Running Two photon absorption in a duplet molecule

Post by eduardocpu » 03 Dec 2018, 17:45

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
Attachments
blue15.out
(130.98 KiB) Downloaded 28 times

hjaaj
Posts: 293
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Problem Running Two photon absorption in a duplet molecule

Post by hjaaj » 03 Dec 2018, 19:57

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.

xiongyan21
Posts: 156
Joined: 24 Sep 2014, 08:36
First name(s): yan
Last name(s): xiong
Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Re: Problem Running Two photon absorption in a duplet molecule

Post by xiongyan21 » 08 Dec 2018, 12:46

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
-----------------------------------------------------------------------------

Post Reply

Who is online

Users browsing this forum: No registered users and 9 guests