Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Embedding calculation not running #105

Closed
fsmoncadaa opened this issue Nov 28, 2024 · 0 comments
Closed

Embedding calculation not running #105

fsmoncadaa opened this issue Nov 28, 2024 · 0 comments
Assignees

Comments

@fsmoncadaa
Copy link
Collaborator

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

@fsmoncadaa fsmoncadaa self-assigned this Nov 28, 2024
fsmoncadaa added a commit that referenced this issue Dec 13, 2024
Added tests for Erkale localization, reading fchk files (for issue #103) and the WF-in-DFT method I implemented in my PhD thesis.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant