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Crash in dmrcc after MCSCF is done

  • TiborGY
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2 years 7 months ago #1218 by TiborGY
Crash in dmrcc after MCSCF is done was created by TiborGY
Running the following input results in a crash in dmrcc after the MCSCF is done. Please find attached the resulting output.
The MCSCF calculation itself is also suspicious: Gap [au]:  0.00000000
Code:
basis=aug-cc-pVDZ calc=MCSCF mult=2 charge=0 mem=16GB scftol=10 symm=off docc=11 mact=3 nstate=3 geom xyz  9      -1.0  H  -0.10149097 -1.03633805  0.36643410  H  -0.42881000 0.04070368  -1.01638384  H  -0.61347990 0.64796015  0.64989306  H  2.08460786 -0.20078248  -0.64982023  H  1.89993795 0.40647401  1.01645665  H  1.57261892 1.48351572  -0.36636130  C  0.00000000 0.00000000  0.00000000  C  1.47112796 0.44717768  0.00007281  F  -1.26562869 1.33676255  1.34075021
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  • TiborGY
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2 years 7 months ago #1219 by TiborGY
Replied by TiborGY on topic Crash in dmrcc after MCSCF is done
Running the same calculation with a debug build yields a bit more information:
 RETURNING FROM SCF ALGORITHM
 ======================================================================
forrtl: severe (24): end-of-file during read, unit -5, file Internal List-Directed Read
Image              PC                Routine            Line        Source
dmrcc              0000000000513E28  Unknown               Unknown  Unknown
dmrcc              0000000000540EB2  Unknown               Unknown  Unknown
dmrcc              000000000053FC34  Unknown               Unknown  Unknown
dmrcc              00000000004ACBE3  write56_                 4186  combin.f
dmrcc              000000000040E9F0  spoint_                  1154  dmrcc.f
dmrcc              0000000000405D17  MAIN__                    206  dmrcc.f
dmrcc              0000000000404C22  Unknown               Unknown  Unknown
libc-2.31.so       00007FFFEF2030B3  __libc_start_main     Unknown  Unknown
dmrcc              0000000000404B2E  Unknown               Unknown  Unknown

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