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How to restart a TD ADC(2) calculation
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1
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1009
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January 19, 2024
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Documentation of SOC for EOM-CC
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10
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1594
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January 19, 2024
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Charge/Spin combination error CDFT-CI
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3
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939
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January 12, 2024
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Strange Phenomenon for Geometry Optimization
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9
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1190
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January 12, 2024
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Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
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5
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1518
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January 10, 2024
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Anharmonic freq
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5
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1028
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January 5, 2024
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MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
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14
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2749
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January 5, 2024
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FODFT run failure
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2
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855
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December 22, 2023
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Optimise in the prescence of an electric field
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2
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1094
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December 22, 2023
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Dimer system optimization
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1
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984
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December 20, 2023
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Generation of NDOs and queries about NTOs
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12
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1985
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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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1772
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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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826
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December 15, 2023
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CDFT-CI couplings
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1
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955
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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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1799
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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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889
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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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2229
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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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1467
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November 22, 2023
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SMD Solvation Model
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2
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1128
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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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4120
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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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4124
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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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873
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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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778
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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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884
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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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1408
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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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791
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November 14, 2023
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Unreasonable geometry of E-stillbene with DFT
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11
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1369
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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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1190
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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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794
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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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3178
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November 10, 2023
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