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Generation of NDOs and queries about NTOs
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12
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1447
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December 19, 2023
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FileMan error: End of file reached prematurely reading (4593920) bytes in file FILE_MO_COEFS
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6
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1383
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December 18, 2023
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Bonded ALMO-EDA for high spin state
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1
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617
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December 15, 2023
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CDFT-CI couplings
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1
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714
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December 8, 2023
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Meaning of quadrupole field components in $multipole_field
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3
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1311
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December 8, 2023
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What is included in the optical rotation tensor?
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0
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635
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December 8, 2023
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Facing problem with Imaginary frequency
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4
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1660
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November 23, 2023
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Strange errors in batch jobs
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12
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936
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November 22, 2023
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How to troubleshoot artifical negative frequencies
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5
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1628
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November 20, 2023
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SMD Solvation Model
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2
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772
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November 19, 2023
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Symmetry of EOM-EE(EA)-CCSD
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9
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3336
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November 17, 2023
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Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
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18
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3195
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November 17, 2023
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Double hybrid density functional for excited state
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2
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651
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November 16, 2023
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Negative contribution in RAS-SF wavefunction decomposition
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1
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614
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November 2, 2023
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Could not open file for read/write in NewFileMan
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2
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647
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November 16, 2023
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Problem with generating cube density files
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7
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1101
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November 14, 2023
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MECP between the T2 and T3 states
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1
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580
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November 14, 2023
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For two identical atoms, how to use an all electron basis set for one atom and a pseudopotential(ECP) for the other atom
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1
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1009
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November 13, 2023
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Unreasonable geometry of E-stillbene with DFT
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11
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856
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November 13, 2023
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Convergence fails when calculating integrals of charge transfer between more than two molecules
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7
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850
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November 11, 2023
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Errors with jobs run on quaternary basis sets
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3
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604
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November 10, 2023
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How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
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9
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1882
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November 10, 2023
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M06-2X for Li ion
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3
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800
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November 8, 2023
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NTO analysis of diabatic states
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7
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767
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November 7, 2023
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Feeding ezDyson with DFT orbitals
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0
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609
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November 6, 2023
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XSAPT for open shell systems?
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1
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539
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November 5, 2023
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Weird Results in CDFT-CI
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4
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606
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October 31, 2023
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TDNonEq keyword
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9
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652
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October 30, 2023
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Large changes in excitation energies with EOM-CCSD(ft)
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2
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851
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October 30, 2023
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Spin-spin couplings integrals
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0
|
558
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October 25, 2023
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