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TASKS
method= "RHF"
mollerPlessetCorrection = 2
END TASKS
CONTROL
ionizeMO=1
ionizeSpecie ="Positron"
END CONTROL
I get this message :
Terminated
At line 211 of file ReadTransformedIntegrals.f90 (unit = 8)
Fortran runtime error: Cannot open file 'POSITRONmoint.dat': No such file or directory
Error termination. Backtrace:
#0 0x1514c5023960 in ??? #1 0x1514c50244d9 in ??? #2 0x1514c502510f in ??? #3 0x1514c5273ee6 in ??? #4 0x1514c52741dd in ??? #5 0x565050e965fe in __readtransformedintegrals__MOD_readtransformedintegrals_readonespecies
at /home/andres/programs/openLOWDIN-master/src/core/ReadTransformedIntegrals.f90:211 #6 0x565050e46011 in mollerplesset_secondordercorrection
at /home/andres/programs/openLOWDIN-master/src/MBPT/MPFunctions.f90:442 #7 0x565050e46011 in __mpfunctions__MOD_mollerplesset_run
at /home/andres/programs/openLOWDIN-master/src/MBPT/MPFunctions.f90:238 #8 0x565050e44fc0 in mbpt
at /home/andres/programs/openLOWDIN-master/src/MBPT/MBPT.f90:71 #9 0x565050e3f55e in main
at /home/andres/programs/openLOWDIN-master/src/MBPT/MBPT.f90:36
Any suggestions?
The text was updated successfully, but these errors were encountered:
Hi all
When trying to run the calculation in the input file
GEOMETRY
e-(F) aug-cc-pvtz 0.0 0.0 0.0 addParticles=2 multiplicity=1
e-(F) aug-cc-pvtz 0.0 0.0 1.9
e-(F) aug-cc-pvtz 6.0 0.0 0.0
e-(F) aug-cc-pvtz 6.0 0.0 1.9
F dirac 0.0 0.0 0.0
F dirac 0.0 0.0 1.9
F dirac 6.0 0.0 0.0
F dirac 6.0 0.0 1.9
E+ PSX-TZ 0.0 0.0 0.0
E+ PSX-TZ 0.0 0.0 1.9 addParticles=-1
E+ PSX-TZ 6.0 0.0 0.0 addParticles=-1
E+ PSX-TZ 6.0 0.0 1.9 addParticles=-1
END GEOMETRY
TASKS
method= "RHF"
mollerPlessetCorrection = 2
END TASKS
CONTROL
ionizeMO=1
ionizeSpecie ="Positron"
END CONTROL
I get this message :
Terminated
At line 211 of file ReadTransformedIntegrals.f90 (unit = 8)
Fortran runtime error: Cannot open file 'POSITRONmoint.dat': No such file or directory
Error termination. Backtrace:
#0 0x1514c5023960 in ???
#1 0x1514c50244d9 in ???
#2 0x1514c502510f in ???
#3 0x1514c5273ee6 in ???
#4 0x1514c52741dd in ???
#5 0x565050e965fe in __readtransformedintegrals__MOD_readtransformedintegrals_readonespecies
at /home/andres/programs/openLOWDIN-master/src/core/ReadTransformedIntegrals.f90:211
#6 0x565050e46011 in mollerplesset_secondordercorrection
at /home/andres/programs/openLOWDIN-master/src/MBPT/MPFunctions.f90:442
#7 0x565050e46011 in __mpfunctions__MOD_mollerplesset_run
at /home/andres/programs/openLOWDIN-master/src/MBPT/MPFunctions.f90:238
#8 0x565050e44fc0 in mbpt
at /home/andres/programs/openLOWDIN-master/src/MBPT/MBPT.f90:71
#9 0x565050e3f55e in main
at /home/andres/programs/openLOWDIN-master/src/MBPT/MBPT.f90:36
Any suggestions?
The text was updated successfully, but these errors were encountered: