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Fatal Error in exec SCF (LNO-CCSD(T))

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9 months 6 days ago #1208 by chburger
I want to do a LNO-CCSD(T) calculation.

After the HF-SCF successfully converged, the program crashes after the Pipek-Mezey localization step,
during which the following message is printed

Constructing beta Fock-matrix...
 Inverse square root: The matrix is not positive definite!

Shortly after that the program stops with.

Fatal Error in exec SCF

I am using the latest 2020 mrcc binary version with OMP_NUMTHREADS=40 (the machine has 40 cores).

Many thanks in advance!

Regards 

Peter

 

SUCCESS...
 THE SCF ITERATION HAS CONVERGED!
 
                   A   
 FINAL ALPHA OCC: 143
 FINAL BETA  OCC: 142
 
 ***FINAL HARTREE-FOCK ENERGY:  -1596.1900062767363124 [AU]
 
 Constructing alpha Fock-matrix...
 
 Pipek-Mezey localization...
 Step  Convergence
   1   0.016825970326
   2   0.000058592762
   3   0.000000460785
   4   0.000000008689
   5   0.000000001612
   6   0.000000000132
   7   0.000000000007
   8   0.000000000001
   9   0.000000000000
 CPU time [min]:  2507.791                   Wall time [min]:    63.940
 
 Constructing local fitting domains...
 Maximum number of atoms in fitting domains:   81
 Average number of atoms in fitting domains:   65.9
 Maximum number of atoms in MO domains:        81
 Average number of atoms in MO domains:        73.2
 Maximum number of atoms in AO domains:        81
 Average number of atoms in AO domains:        81.0
 
 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 143.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  78% done.
  89% done.
 100% done.
 Fitting and assembly step of exchange...
 CPU time [min]:  2618.354                   Wall time [min]:    66.749
 
 Constructing beta Fock-matrix...
 Inverse square root: The matrix is not positive definite!
 
 Pipek-Mezey localization...
 Step  Convergence
   1  80.941416265751
   2  23.729627136061
   3   1.403092563247
   4   0.016624369400
   5   0.381633062813
   6   0.000808269458
   7   0.000797317528
   8   0.000120143953
   9   0.000049720207
  10   0.000020457422
  11   0.000008671244
  12   0.000003685252
  13   0.000001568235
  14   0.000000667717
  15   0.000000284397
  16   0.000000121162
  17   0.000000051629
  18   0.000000022003
  19   0.000000009378
  20   0.000000003998
  21   0.000000001704
  22   0.000000000727
  23   0.000000000310
  24   0.000000000132
  25   0.000000000056
  26   0.000000000024
  27   0.000000000010
  28   0.000000000004
  29   0.000000000002
  30   0.000000000001
 CPU time [min]:  2619.515                   Wall time [min]:    66.779
 
 Constructing local fitting domains...
 
 Fatal error in exec scf.
 Program will stop.
 
 ************************ 2022-02-21 01:13:20 *************************
                   Error at the termination of mrcc.
 **********************************************************************

 **********************************************************************
                          MRCC program system
 **********************************************************************
 
                              Written by
 Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu,
   Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy,
    Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki,
       Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz
 
        Department of Physical Chemistry and Materials Science
            Budapest University of Technology and Economics
                  Budapest P.O.Box 91, H-1521 Hungary
 
                              www.mrcc.hu
 
                    Release date: February 22, 2020

 ************************ 2022-02-21 00:05:11 *************************
 Executing minp...

 Reading input from MINP...
 
 Input file:
 
# Local CCSD(T) calculation for propane with cc-pVDZ basis set, cc-pVDZ-RI-JK fitting basis for SCF, Boys localization
basis=def2-TZVPP
calc=LNO-CCSD(T)
#calc=df-ccsd(t)
#calc=df-HF
#mpitasks=48
localcc=2018
mem=790500Mb
mulmet=0
charge=1
scfalg=locfit2
#dfalg=Cholesky
#test=-118.913880912720
#-118.912185399177
unit=angs
geom=xyz
81
Energy = -1605.592443955
N    -1.6003515   -0.0067054   -0.7153544 
Ir   -0.0490843    0.0334384   -0.0337493 
N     1.8769674    0.0573705    0.6332492 
C     4.5399344    0.0951833    1.4316132 
C     2.5553710   -1.1393492    0.8134612 
C     2.5146118    1.2731017    0.8354188 
C     3.8507444    1.2977485    1.2367682 
C     3.8906369   -1.1264033    1.2183725 
H     4.3518568    2.2514936    1.3973360 
H     4.4236209   -2.0650535    1.3644536 
H     5.5815530    0.1098320    1.7490049 
C     1.7220609   -2.2538733    0.5253230 
N     0.4777061   -1.9185599    0.1347009 
C     1.6412627    2.3650177    0.5858259 
N     0.3938176    1.9978799    0.2336760 
C    -0.4539413   -2.9606290   -0.2049499 
C    -1.3349471   -3.4358205    0.7861005 
C    -0.4704070   -3.4565099   -1.5245419 
C    -2.2241670   -4.4577898    0.4328500 
C    -1.3833782   -4.4734304   -1.8263237 
C    -2.2478862   -4.9791769   -0.8581032 
H    -2.9153456   -4.8436663    1.1838221 
H    -1.4211506   -4.8699218   -2.8419863 
H    -2.9501309   -5.7733816   -1.1141827 
C     2.1598804   -3.6796316    0.6181830 
H     2.2854804   -4.1295771   -0.3787127 
H     3.1153248   -3.7559507    1.1480192 
H     1.4179345   -4.2914162    1.1489104 
C     2.0527958    3.7982811    0.6822839 
H     1.2456679    4.4217366    1.0858733 
H     2.9319587    3.9053843    1.3278630 
H     2.3090905    4.2079469   -0.3076081 
C    -0.5821268    3.0197666   -0.0406291 
C    -0.6476821    3.5312895   -1.3552775 
C    -1.4378294    3.4800075    0.9850552 
C    -1.5788704    4.5388866   -1.6285816 
C    -2.3400214    4.5016025    0.6518107 
C    -2.4156251    5.0318290   -0.6325182 
H    -1.6469082    4.9402791   -2.6406620 
H    -3.0048406    4.8775949    1.4322217 
H    -3.1311387    5.8236955   -0.8568649 
C    -1.5460080    2.9237055    2.4039689 
H    -2.0293543    3.7330862    2.9762064 
C     0.2202058    2.9869892   -2.4783589 
H     0.9337073    2.2749920   -2.0417317 
C     0.4200813   -2.8803311   -2.6121508 
H     1.1277528   -2.1875106   -2.1357369 
C    -1.3627622   -2.8506125    2.1871999 
H    -0.5953707   -2.0655465    2.2364921 
C     1.0229651    4.0914114   -3.1796246 
H     1.6431696    4.6557418   -2.4690636 
H     1.6857579    3.6556659   -3.9405649 
H     0.3630903    4.8094360   -3.6874242 
C    -0.6386925    2.2041155   -3.4843847 
H    -1.3744663    2.8619798   -3.9698844 
H    -0.0050665    1.7653446   -4.2687685 
H    -1.1817265    1.3914781   -2.9840936 
C    -0.2479356    2.5845039    3.1484416 
H    -0.4808445    2.4253457    4.2111590 
H     0.2119618    1.6641119    2.7700041 
H     0.4891038    3.3964566    3.0897631 
C    -2.5051219    1.7207112    2.4320304 
H    -3.4702582    1.9682800    1.9704744 
H    -2.0741587    0.8726480    1.8837404 
H    -2.6860860    1.4044565    3.4699837 
C    -0.4179568   -2.0594856   -3.6056926 
H     0.2305734   -1.5937942   -4.3619439 
H    -1.1445067   -2.6995714   -4.1275049 
H    -0.9712076   -1.2653456   -3.0874036 
C     1.2329748   -3.9622252   -3.3358175 
H     0.5813087   -4.6586028   -3.8827057 
H     1.9129360   -3.5027183   -4.0670145 
H     1.8366477   -4.5542088   -2.6333721 
C    -1.0344825   -3.9035566    3.2549120 
H    -1.7805477   -4.7114340    3.2622944 
H    -0.0495141   -4.3598296    3.0827469 
H    -1.0270040   -3.4459246    4.2544441 
C    -2.7168957   -2.1803988    2.4627773 
H    -2.9353694   -1.4180968    1.7035567 
H    -3.5339855   -2.9164378    2.4529600 
H    -2.7110376   -1.6941763    3.4488184 
 

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8 months 2 weeks ago #1209 by nagypeter
Dear Peter,

the LNO-CCSD(T) method only works for closed-shell systems and restricted reference determinants in the current (2020) MRCC version.
Open-shell molecules, such as your example, are unfortunately not yet supported with LNO-CCSD(T) in the current MRCC release.
The next release (2022) will include open-shell local MP2 and corresponding double-hybrids but not yet the open-shell LNO-CCSD(T).

Best regards,
Peter

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