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Some parts of the input are lowercase/uppercase sensitive, and I don't think they should be.
For instance, replacing ionizeSpecie="POSITRON" with ionizeSpecie="Positron" in the following input results in an error.
GEOMETRY
e-(F) DEF2-TZVPPD 0.0 0.0 0.0 addParticles=1 multiplicity=1
F dirac 0.0 0.0 0.0
E+ PSX-TZ 0.0 0.0 0.0
END GEOMETRY
TASKS
method = "UHF"
propagatorTheoryCorrection = 3
END TASKS
CONTROL
ptP3Method = "REN-P3"
!This line gives error
! ionizeSpecie = "Positron"
!This line works fine
ionizeSpecie = "POSITRON"
ionizeMO= 1
ptJustOneOrbital=.T.
END CONTROL
The text was updated successfully, but these errors were encountered:
Some parts of the input are lowercase/uppercase sensitive, and I don't think they should be.
For instance, replacing ionizeSpecie="POSITRON" with ionizeSpecie="Positron" in the following input results in an error.
GEOMETRY
e-(F) DEF2-TZVPPD 0.0 0.0 0.0 addParticles=1 multiplicity=1
F dirac 0.0 0.0 0.0
E+ PSX-TZ 0.0 0.0 0.0
END GEOMETRY
TASKS
method = "UHF"
propagatorTheoryCorrection = 3
END TASKS
CONTROL
ptP3Method = "REN-P3"
!This line gives error
! ionizeSpecie = "Positron"
!This line works fine
ionizeSpecie = "POSITRON"
ionizeMO= 1
ptJustOneOrbital=.T.
END CONTROL
The text was updated successfully, but these errors were encountered: