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QC_MD VIBRATIONAL spectra
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1
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603
|
December 21, 2023
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Dimer system optimization
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1
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620
|
December 20, 2023
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Generation of NDOs and queries about NTOs
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12
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1120
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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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1163
|
December 18, 2023
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Bonded ALMO-EDA for high spin state
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1
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582
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December 15, 2023
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CDFT-CI couplings
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1
|
657
|
December 8, 2023
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Meaning of quadrupole field components in $multipole_field
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3
|
1153
|
December 8, 2023
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What is included in the optical rotation tensor?
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0
|
566
|
December 8, 2023
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Facing problem with Imaginary frequency
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4
|
1429
|
November 23, 2023
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Strange errors in batch jobs
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12
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781
|
November 22, 2023
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How to troubleshoot artifical negative frequencies
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5
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1395
|
November 20, 2023
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SMD Solvation Model
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2
|
683
|
November 19, 2023
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Symmetry of EOM-EE(EA)-CCSD
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9
|
3114
|
November 17, 2023
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Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
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18
|
2978
|
November 17, 2023
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Double hybrid density functional for excited state
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2
|
584
|
November 16, 2023
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Negative contribution in RAS-SF wavefunction decomposition
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1
|
562
|
November 2, 2023
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Could not open file for read/write in NewFileMan
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2
|
584
|
November 16, 2023
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|
Problem with generating cube density files
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7
|
930
|
November 14, 2023
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MECP between the T2 and T3 states
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1
|
537
|
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
|
901
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November 13, 2023
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Unreasonable geometry of E-stillbene with DFT
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11
|
732
|
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
|
698
|
November 11, 2023
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Errors with jobs run on quaternary basis sets
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3
|
517
|
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
|
1707
|
November 10, 2023
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|
M06-2X for Li ion
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|
3
|
717
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November 8, 2023
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NTO analysis of diabatic states
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7
|
661
|
November 7, 2023
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Feeding ezDyson with DFT orbitals
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0
|
558
|
November 6, 2023
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XSAPT for open shell systems?
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1
|
480
|
November 5, 2023
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Weird Results in CDFT-CI
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4
|
559
|
October 31, 2023
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TDNonEq keyword
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9
|
602
|
October 30, 2023
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