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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 secondsThis 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 inputOffline
#2 2019-04-03 10:51:35
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
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: 1,085
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: 1,085
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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