CCSDT(Q)/vtz calculation for the He atom

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6 years 6 months ago #282 by dolgonos
Dear Mihály (if I may),

it seems that the single-point CCSDT(Q)/cc-pVTZ calculations for the He atom cannot be performed (although the analogous CCSDT(Q)/cc-pVDZ calculation runs perfectly). I paste below the respective MINP and the snippet from the output.
The MINP file:
# CCSDT(Q)
basis=cc-pVTZ
calc=CCSDT(Q)
mem=25GB
unit=angs
geom=zmat
He


The output and the error message:
$ tail -25 out
 Spin multiplicity: 1
 z-component of spin:  0.0
 Spatial symmetry: 1
 Convergence criterion:  1.0E-06
 Construction of occupation graphs...
 Number of 0-fold excitations: 1
 Number of 1-fold excitations: 8
 Total number of determinants: 9
 Calculation of coupling coefficients...
 Initial cluster amplitudes are generated.
 Length of intermediate file (Mbytes):       0.2
 Reading integral list from unit 55...
 Sorting integrals...
 Energy of reference determinant [au]:      -2.861153344784
 Calculation of MP denominators...

 Starting CC iteration...
 ======================================================================

 Fatal error in mrcc.
 Program will stop.

 ************************ 2016-06-29 17:48:54 *************************
                   Error at the termination of mrcc.
 **********************************************************************

The error on the screen:

$ forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
mrcc               00000000005CA6C1  Unknown               Unknown  Unknown
mrcc               00000000005C8E17  Unknown               Unknown  Unknown
mrcc               000000000057EC34  Unknown               Unknown  Unknown
mrcc               000000000057EA46  Unknown               Unknown  Unknown
mrcc               000000000052F2BF  Unknown               Unknown  Unknown
mrcc               000000000053539D  Unknown               Unknown  Unknown
libpthread.so.0    00000034A2A0F7E0  Unknown               Unknown  Unknown
mrcc               000000000046D297  Unknown               Unknown  Unknown
mrcc               0000000000468CDC  Unknown               Unknown  Unknown
mrcc               000000000045EF48  Unknown               Unknown  Unknown
mrcc               000000000045BC38  Unknown               Unknown  Unknown
mrcc               0000000000456B8D  Unknown               Unknown  Unknown
mrcc               0000000000448101  Unknown               Unknown  Unknown
mrcc               000000000040924B  Unknown               Unknown  Unknown
mrcc               00000000004038AE  Unknown               Unknown  Unknown
libc.so.6          00000034A261ED1D  Unknown               Unknown  Unknown
mrcc               00000000004037B9  Unknown               Unknown  Unknown

[1]+  Exit 1                  dmrcc > out

Is this error a sign of improperly compiled MRCC version or I simply exceeded some internal limits of the MRCC program? Your advice on how to properly run this type of calculation is much appreciated!

Best,
Grygoriy

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6 years 6 months ago #283 by kallay
Dear Grygoriy,
For the He atom CCSDT(Q) is equivalent to CCSD. Please run a CCSD calculation. I will modify the code so that it can handle this automatically.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: dolgonos

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6 years 6 months ago #284 by dolgonos
Dear Mihály,

Indeed - I did not pay enough attention that for the 2-electron system only double excitations are possible. Thanks a lot!

Best,
Grygoriy

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