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Dimer system optimization
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1
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984
|
December 20, 2023
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Generation of NDOs and queries about NTOs
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12
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1981
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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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1769
|
December 18, 2023
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Bonded ALMO-EDA for high spin state
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1
|
825
|
December 15, 2023
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CDFT-CI couplings
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1
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952
|
December 8, 2023
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Meaning of quadrupole field components in $multipole_field
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3
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1792
|
December 8, 2023
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What is included in the optical rotation tensor?
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0
|
886
|
December 8, 2023
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Facing problem with Imaginary frequency
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4
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2221
|
November 23, 2023
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Strange errors in batch jobs
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12
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1465
|
November 22, 2023
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How to troubleshoot artifical negative frequencies
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5
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2547
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November 20, 2023
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SMD Solvation Model
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2
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1125
|
November 19, 2023
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Symmetry of EOM-EE(EA)-CCSD
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9
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4115
|
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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4120
|
November 17, 2023
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Double hybrid density functional for excited state
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2
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872
|
November 16, 2023
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Negative contribution in RAS-SF wavefunction decomposition
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1
|
774
|
November 2, 2023
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Could not open file for read/write in NewFileMan
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2
|
882
|
November 16, 2023
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Problem with generating cube density files
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7
|
1407
|
November 14, 2023
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MECP between the T2 and T3 states
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1
|
789
|
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
|
1299
|
November 13, 2023
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Unreasonable geometry of E-stillbene with DFT
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|
11
|
1363
|
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
|
1188
|
November 11, 2023
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Errors with jobs run on quaternary basis sets
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3
|
793
|
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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3164
|
November 10, 2023
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|
M06-2X for Li ion
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|
3
|
1074
|
November 8, 2023
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NTO analysis of diabatic states
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7
|
1089
|
November 7, 2023
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Feeding ezDyson with DFT orbitals
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0
|
798
|
November 6, 2023
|
|
XSAPT for open shell systems?
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1
|
701
|
November 5, 2023
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|
Weird Results in CDFT-CI
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|
4
|
833
|
October 31, 2023
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TDNonEq keyword
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9
|
1015
|
October 30, 2023
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Large changes in excitation energies with EOM-CCSD(ft)
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2
|
1636
|
October 30, 2023
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