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ss-PCM performance in Q-Chem
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|
4
|
1153
|
June 30, 2025
|
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Dipole Moments with MBD
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|
3
|
528
|
June 30, 2025
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|
Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
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4
|
941
|
June 29, 2025
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Can't plot MO from .fchk generated from Q-Chem 6.2
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1
|
665
|
June 29, 2025
|
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Frequency calculations within PCM
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4
|
637
|
June 27, 2025
|
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Fatal error in excited frequency
|
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2
|
774
|
June 25, 2025
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How to run wB97X-D3BJ or wB97X-D4?
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6
|
3849
|
June 24, 2025
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Random failures with pFON
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9
|
656
|
June 23, 2025
|
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Unexpected behavior with EDA + INPUT_BOHR
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1
|
471
|
June 20, 2025
|
|
VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem
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1
|
449
|
June 19, 2025
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|
"TransDip" printed out in the vibrational analysis
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2
|
629
|
June 11, 2025
|
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Wierd error in LIBOPT3
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|
3
|
647
|
June 5, 2025
|
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Unable to diagonalize A-B due to excited-state dissociation
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3
|
863
|
June 4, 2025
|
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Temperature in Vibrationally resolved spectra calculations
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2
|
580
|
May 31, 2025
|
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Open Shell MBD forces
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|
1
|
574
|
May 31, 2025
|
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BASIS2 incompatible with GPUs
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8
|
883
|
May 31, 2025
|
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CCSD for core excited electrons
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|
5
|
678
|
May 30, 2025
|
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Too large imaginary frequency
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|
1
|
484
|
May 29, 2025
|
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CPSCF Failure error in Frequency calculations
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|
3
|
702
|
May 27, 2025
|
|
SCF convergence problem
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4
|
763
|
May 26, 2025
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Crash during QMMM calculations
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6
|
1228
|
May 25, 2025
|
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How to get NTO pictures or plots of molecules
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1
|
555
|
May 18, 2025
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Restart crashed SCF calculation
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3
|
821
|
May 16, 2025
|
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Simulating spectra with implicit solvent models
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|
1
|
472
|
May 13, 2025
|
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Error in SCF convergance
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|
1
|
489
|
May 11, 2025
|
|
Ask for temeparture command
|
|
1
|
526
|
May 11, 2025
|
|
Mixed basis give me this error code
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|
1
|
703
|
May 10, 2025
|
|
CCSD(T) Harmonic and Anharmonic Frequencies
|
|
1
|
692
|
May 8, 2025
|
|
Issue Submitting Job to Q-Chem Server via IQmol
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4
|
670
|
May 5, 2025
|
|
TMI of strongly coupled excited states
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|
1
|
443
|
May 3, 2025
|