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Checking an old calculation from my thesis, fails when writing the molecularsystem in the LOWDIN.BAS format.
(At line 818 of file MolecularSystem.f90 (unit = 40, file = 'subsystem.bas')
Fortran runtime error: Bad integer for item 1 in list input)
The second SCF with the projector operator worked fine, and this error occurs when creating the file for the propagator calculation. (I need to add the tests of this method, which implies solving issue #15 )
Checking an old calculation from my thesis, fails when writing the molecularsystem in the LOWDIN.BAS format.
(At line 818 of file MolecularSystem.f90 (unit = 40, file = 'subsystem.bas')
Fortran runtime error: Bad integer for item 1 in list input)
The second SCF with the projector operator worked fine, and this error occurs when creating the file for the propagator calculation. (I need to add the tests of this method, which implies solving issue #15 )
SYSTEM_DESCRIPTION='C2OPs-TZ.geom'
GEOMETRY
e-[C] CC-PVDZ 1.35434340389923 0.55988211198946 0.05525260812571
e-[H] CC-PVDZ 2.45225753052674 -0.98466341806837 1.07188979363580
e-[C] CC-PVDZ 2.63375141553823 -0.31899480577184 0.15987177742197
e-[H] CC-PVDZ 2.54816069399926 -1.05872534257274 -0.70810872288146
e-[O] AUG-CC-PVTZ 3.78583048843762 0.37815496854981 0.19288336791534 addParticles=1 fragmentNumber=1
e-[H] CC-PVDZ 1.39075957854909 1.17998258883901 -0.86139956877665
e-[H] CC-PVDZ 1.29803871966429 1.25456719019296 0.91570797583479
e-[H] CC-PVDZ 0.41993816938556 -0.04623329315828 0.03157276872451
E+ PSX-TZ 3.78583048843762 0.37815496854981 0.19288336791534 fragmentNumber=1
C dirac 1.35434340389923 0.55988211198946 0.05525260812571
H dirac 2.45225753052674 -0.98466341806837 1.07188979363580
C dirac 2.63375141553823 -0.31899480577184 0.15987177742197
H dirac 2.54816069399926 -1.05872534257274 -0.70810872288146
O dirac 3.78583048843762 0.37815496854981 0.19288336791534
H dirac 1.39075957854909 1.17998258883901 -0.86139956877665
H dirac 1.29803871966429 1.25456719019296 0.91570797583479
H dirac 0.41993816938556 -0.04623329315828 0.03157276872451
END GEOMETRY
TASKS
propagatorTheoryCorrection = 2
subsystemEmbedding=.T.
method = "UKS"
END TASKS
CONTROL
electronExchangeCorrelationFunctional="B3LYP"
subsystemBasisThreshold=0.001
subsystemOrbitalThreshold=0.2
erkaleLocalizationMethod="IAO"
forceClosedShell=.T.
readCoefficients=.F.
localizeOrbitals=.T.
totalEnergyTolerance=1E-9
scfGlobalMaxIterations=1000
integralsTransformationMethod = "C"
ionizeMO=1
ionizeSpecies = "E+"
ptP3Method = "REN-P3" "TROLOLO"
ptJustOneOrbital=T
mpFrozenCoreBoundary=1
! integralStorage="DIRECT"
END CONTROL
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