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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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893
|
January 10, 2024
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Slurm Module Instalation
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1
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523
|
January 10, 2024
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Latest IQmol from GitHub refuses to compile
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5
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1128
|
January 6, 2024
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Anharmonic freq
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5
|
601
|
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
|
838
|
January 5, 2024
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FODFT run failure
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2
|
476
|
December 22, 2023
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Optimise in the prescence of an electric field
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2
|
604
|
December 22, 2023
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QC_MD VIBRATIONAL spectra
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1
|
523
|
December 21, 2023
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|
Dimer system optimization
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1
|
523
|
December 20, 2023
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Generation of NDOs and queries about NTOs
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12
|
900
|
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
|
959
|
December 18, 2023
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Bonded ALMO-EDA for high spin state
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1
|
523
|
December 15, 2023
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CDFT-CI couplings
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1
|
555
|
December 8, 2023
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Meaning of quadrupole field components in $multipole_field
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3
|
968
|
December 8, 2023
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What is included in the optical rotation tensor?
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0
|
497
|
December 8, 2023
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Facing problem with Imaginary frequency
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4
|
1105
|
November 23, 2023
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Strange errors in batch jobs
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12
|
616
|
November 22, 2023
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How to troubleshoot artifical negative frequencies
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5
|
1141
|
November 20, 2023
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SMD Solvation Model
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2
|
581
|
November 19, 2023
|
|
Symmetry of EOM-EE(EA)-CCSD
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9
|
2819
|
November 17, 2023
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Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
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18
|
2593
|
November 17, 2023
|
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Double hybrid density functional for excited state
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|
2
|
500
|
November 16, 2023
|
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Negative contribution in RAS-SF wavefunction decomposition
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1
|
498
|
November 2, 2023
|
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Could not open file for read/write in NewFileMan
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2
|
517
|
November 16, 2023
|
|
Problem with generating cube density files
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7
|
787
|
November 14, 2023
|
|
MECP between the T2 and T3 states
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|
1
|
453
|
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
|
722
|
November 13, 2023
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Unreasonable geometry of E-stillbene with DFT
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|
11
|
585
|
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
|
589
|
November 11, 2023
|
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Errors with jobs run on quaternary basis sets
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|
3
|
456
|
November 10, 2023
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