CCSDT(Q)/vtz calculation for the He atom
7 years 3 months ago #282
by dolgonos
CCSDT(Q)/vtz calculation for the He atom was created 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:
The output and the error message:
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
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 > outIs 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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7 years 3 months ago #283
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic CCSDT(Q)/vtz calculation for the He atom
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.
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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7 years 3 months ago #284
by dolgonos
Replied by dolgonos on topic CCSDT(Q)/vtz calculation for the He atom
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
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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