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Quadrupole Tensor Calculation in TDDFT
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2
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377
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August 10, 2025
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B3LYP+XDM and RI problem
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3
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462
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August 10, 2025
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Problem with CCSD(T) optimization followed by subsequent NBO and other calculations
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4
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519
|
August 4, 2025
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Is it possible to plot transition densities between TDDFT excited states
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8
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425
|
July 28, 2025
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Spin adapted-SF-DFT
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2
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384
|
July 22, 2025
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How to calculate T-T absorption energy of excited T1 state
|
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3
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549
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July 21, 2025
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Point charge handling in QChem
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2
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289
|
July 13, 2025
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FSM string distribution
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1
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299
|
July 10, 2025
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Crash doing FSM
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3
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401
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July 8, 2025
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Dynamics on core excited state
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2
|
323
|
July 1, 2025
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Unusual Queue Times on Q-Chem Server
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1
|
316
|
June 30, 2025
|
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ss-PCM performance in Q-Chem
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4
|
827
|
June 30, 2025
|
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Dipole Moments with MBD
|
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3
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330
|
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
|
697
|
June 29, 2025
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Can't plot MO from .fchk generated from Q-Chem 6.2
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1
|
415
|
June 29, 2025
|
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Frequency calculations within PCM
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4
|
371
|
June 27, 2025
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Fatal error in excited frequency
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2
|
459
|
June 25, 2025
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How to run wB97X-D3BJ or wB97X-D4?
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6
|
2040
|
June 24, 2025
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Random failures with pFON
|
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9
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398
|
June 23, 2025
|
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Unexpected behavior with EDA + INPUT_BOHR
|
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1
|
307
|
June 20, 2025
|
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VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem
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1
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298
|
June 19, 2025
|
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"TransDip" printed out in the vibrational analysis
|
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2
|
397
|
June 11, 2025
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Wierd error in LIBOPT3
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3
|
388
|
June 5, 2025
|
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Unable to diagonalize A-B due to excited-state dissociation
|
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3
|
538
|
June 4, 2025
|
|
Temperature in Vibrationally resolved spectra calculations
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2
|
384
|
May 31, 2025
|
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Open Shell MBD forces
|
|
1
|
394
|
May 31, 2025
|
|
BASIS2 incompatible with GPUs
|
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8
|
499
|
May 31, 2025
|
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CCSD for core excited electrons
|
|
5
|
434
|
May 30, 2025
|
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Too large imaginary frequency
|
|
1
|
351
|
May 29, 2025
|
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CPSCF Failure error in Frequency calculations
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3
|
419
|
May 27, 2025
|