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#1 2019-04-03 09:29:22

ruiperez
Member
Registered: 2015-11-24
Posts: 7

Error in RASSCF with PCM

Dear all,

I have the following error when running a RASSCF calculation using PCM:

++    Optimization specifications:
      ----------------------------

      RASSCF algorithm: LK RI/DF
      Maximum number of macro iterations       200
      Maximum number of SX iterations          100
      Threshold for RASSCF energy            0.100E-07
      Threshold for max MO rotation          0.100E+00
      Threshold for max BLB element          0.100E-03
      Level shift parameter                  0.150E+01
      Make Quasi-Newton update

      Polarizable Continuum Model (PCM) activated
      Solvent:
      Version: Dielectric
      Average area for surface element on the cavity boundary: 0.4000 Angstrom^2
      Minimum radius for added spheres: 0.2000 Angstrom
      Calculation type    : equilibrium


      *** ERROR IN SUBROUTINE DGEICD ***
            THIS A SINGULAR MATRIX

--- Stop Module:  rasscf at Wed Apr  3 00:12:05 2019 /rc= _INTERNAL_ERROR_ ---
--- Module rasscf spent 1 minute and 24 seconds

         Some internal inconsistency of the code was detected

Non-zero return code - check program input/output
--- Stop Module:  auto at Wed Apr  3 00:12:08 2019 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 11 minutes and 18 seconds

This calculation went fine without PCM, so it seems is something related to the solvent. Does anybody know how to solve it? Thanks for your help!

Fernando

Here I send you the input:

&SEWARD  &END
Title
 Bodipy
COORD
67

 N    -4.295918     0.544466    -0.405133
 C    -5.533094     1.008233    -0.718804
 C    -6.442594     0.501305     0.207718
 C    -5.751378    -0.296567     1.121768
 C    -4.374740    -0.259425     0.728780
 H    -7.519646     0.695120     0.211718
 C    -5.739703     1.900517    -1.876800
 H    -6.794385     2.213583    -1.952513
 H    -5.096380     2.797907    -1.791341
 H    -5.433250     1.402088    -2.816121
 C    -6.389643    -1.014821     2.252872
 H    -6.035893    -0.670399     3.246400
 H    -6.227297    -2.111068     2.219537
 C    -3.227106    -0.839335     1.272763
 C    -1.959683    -0.614728     0.624282
 C    -3.263857    -1.697257     2.485615
 H    -2.975249    -2.747262     2.264836
 H    -2.561299    -1.345116     3.267514
 H    -4.266308    -1.725922     2.937913
 H    -7.482807    -0.851106     2.229812
 N    -1.900241     0.098320    -0.555895
 C    -0.622219     0.219489    -0.975679
 C     0.185889    -0.450633    -0.065470
 C    -0.660603    -1.000904     0.962941
 C    -0.164493    -1.710905     2.173405
 H    -0.252221    -1.107885     3.099394
 H    -0.709989    -2.653800     2.371970
 H     0.907872    -1.966463     2.073212
 C    -0.275097     0.946432    -2.218501
 H     0.817728     0.992227    -2.370419
 H    -0.737461     0.463628    -3.098944
 H    -0.684564     1.975335    -2.200532
 B    -3.045213     0.891625    -1.187785
 F    -3.173142     0.576434    -2.535156
 F    -2.733573     2.263464    -1.075059
 C     1.622142    -0.304480    -0.031076
 C     2.162007     0.994219     0.095460
 C     1.485564     2.243795     0.429170
 C     2.486871     3.189715     0.477361
 C     3.724513     2.552338     0.215687
 N     3.510681     1.236356     0.002065
 C     0.071436     2.445458     0.789896
 H    -0.037478     3.369509     1.384569
 H    -0.618959     2.516755    -0.075837
 H    -0.312658     1.579663     1.367386
 H     2.367080     4.249344     0.717098
 C     5.079740     3.106497     0.194068
 H     5.084493     4.198558     0.329582
 H     5.685872     2.617265     0.982932
 H     5.579154     2.834127    -0.756601
 C     2.527105    -1.375087    -0.110304
 N     3.891640    -1.175977    -0.086511
 C     4.499385    -2.363040    -0.268407
 C     3.515034    -3.375166    -0.405763
 C     2.273083    -2.785363    -0.320090
 C     5.960132    -2.458788    -0.345443
 H     6.305392    -3.503306    -0.379814
 H     6.315798    -1.914609    -1.243570
 H     6.413633    -1.924344     0.511264
 H     3.724493    -4.433888    -0.578870
 C     0.957254    -3.428235    -0.471246
 H     0.274851    -2.790614    -1.065831
 H     1.058649    -4.423318    -0.936918
 H     0.452671    -3.551672     0.505813
 B     4.625979     0.180056    -0.114291
 F     5.482421     0.281615     0.966044
 F     5.314380     0.322400    -1.300024

BASIS
CC-PVDZ
GROUP 
Full  
RICD; aCD
RF-input
PCM-model
end  of  rf-input   
End of input
***********************************************************************
>>> COPY $CurrDir/hasteko.RasOrb INPORB
 
 &RASSCF &END
Title 
 Bodipy
Symmetry
 1     
SPIN   
 1     
nActEl 
 16 0 0
Inactive
 125   
ras2   
 16    
CIROOT 
 1 1 1 
ORBAppear
Compact
Levshft
 1.50  
End of input

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#2 2019-04-03 10:51:35

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 506

Re: Error in RASSCF with PCM

DGEICD was removed a while ago, maybe the current replacement works better, or maybe your system is truly ill-behaved.

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#3 2019-04-03 14:38:18

ruiperez
Member
Registered: 2015-11-24
Posts: 7

Re: Error in RASSCF with PCM

Dear Ignacio,

Thank you very much for your fast response. I am using version 8.0 service pack 1. Do I need a newer version to fixed this problem?

Nevertheless, it seems it is a PCM-related problem, since I have tried with the Kirkwood model and the error disappears.

Regards

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#4 2019-04-03 14:54:13

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 506

Re: Error in RASSCF with PCM

I don't know if it's fixed, and I can't try because I don't have your RasOrb file, but you can try with OpenMolcas yourself.

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#5 2019-04-03 15:27:16

ruiperez
Member
Registered: 2015-11-24
Posts: 7

Re: Error in RASSCF with PCM

If you could give it a try, it would be great. Don't worry about the RasOrb file, let rasscf use the guess orbs, just to see if it's fixed in a newer version.

Thanks a lot for your help!

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#6 2019-04-05 08:03:33

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 506

Re: Error in RASSCF with PCM

With OpenMolcas 18.09-259-g52797e1 it goes on and starts with RASSCF iterations.

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#7 2019-04-08 09:23:42

ruiperez
Member
Registered: 2015-11-24
Posts: 7

Re: Error in RASSCF with PCM

Thank a lot, Ignacio!

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