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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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962
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January 10, 2024
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Slurm Module Instalation
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1
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560
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January 10, 2024
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Latest IQmol from GitHub refuses to compile
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5
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1255
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January 6, 2024
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Anharmonic freq
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5
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646
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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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904
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January 5, 2024
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FODFT run failure
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2
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536
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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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686
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December 22, 2023
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QC_MD VIBRATIONAL spectra
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1
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558
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December 21, 2023
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Dimer system optimization
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1
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574
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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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1009
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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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1065
|
December 18, 2023
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Bonded ALMO-EDA for high spin state
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1
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554
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December 15, 2023
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CDFT-CI couplings
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1
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619
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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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1073
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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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528
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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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1292
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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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677
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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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1244
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November 20, 2023
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SMD Solvation Model
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2
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633
|
November 19, 2023
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Symmetry of EOM-EE(EA)-CCSD
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9
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2983
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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
|
2772
|
November 17, 2023
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Double hybrid density functional for excited state
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2
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554
|
November 16, 2023
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Negative contribution in RAS-SF wavefunction decomposition
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1
|
524
|
November 2, 2023
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Could not open file for read/write in NewFileMan
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2
|
551
|
November 16, 2023
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Problem with generating cube density files
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7
|
863
|
November 14, 2023
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MECP between the T2 and T3 states
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1
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491
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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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815
|
November 13, 2023
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Unreasonable geometry of E-stillbene with DFT
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11
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632
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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
|
633
|
November 11, 2023
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Errors with jobs run on quaternary basis sets
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3
|
483
|
November 10, 2023
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