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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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320
|
August 4, 2025
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Is it possible to plot transition densities between TDDFT excited states
|
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8
|
310
|
July 28, 2025
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Spin adapted-SF-DFT
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2
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296
|
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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328
|
July 21, 2025
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Point charge handling in QChem
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2
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223
|
July 13, 2025
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FSM string distribution
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1
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218
|
July 10, 2025
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Crash doing FSM
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3
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275
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July 8, 2025
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Dynamics on core excited state
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2
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246
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July 1, 2025
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Unusual Queue Times on Q-Chem Server
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1
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229
|
June 30, 2025
|
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ss-PCM performance in Q-Chem
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4
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645
|
June 30, 2025
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Dipole Moments with MBD
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3
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236
|
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
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556
|
June 29, 2025
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Can't plot MO from .fchk generated from Q-Chem 6.2
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1
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299
|
June 29, 2025
|
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Frequency calculations within PCM
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4
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287
|
June 27, 2025
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Fatal error in excited frequency
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2
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302
|
June 25, 2025
|
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How to run wB97X-D3BJ or wB97X-D4?
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6
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1224
|
June 24, 2025
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Random failures with pFON
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9
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288
|
June 23, 2025
|
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Unexpected behavior with EDA + INPUT_BOHR
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1
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224
|
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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204
|
June 19, 2025
|
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"TransDip" printed out in the vibrational analysis
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2
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278
|
June 11, 2025
|
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Optimal settings for large DFT calculations
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1
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346
|
June 10, 2025
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Wierd error in LIBOPT3
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3
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289
|
June 5, 2025
|
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Unable to diagonalize A-B due to excited-state dissociation
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3
|
375
|
June 4, 2025
|
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Temperature in Vibrationally resolved spectra calculations
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2
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291
|
May 31, 2025
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Open Shell MBD forces
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1
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293
|
May 31, 2025
|
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BASIS2 incompatible with GPUs
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8
|
380
|
May 31, 2025
|
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CCSD for core excited electrons
|
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5
|
320
|
May 30, 2025
|
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Too large imaginary frequency
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1
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271
|
May 29, 2025
|
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CPSCF Failure error in Frequency calculations
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3
|
330
|
May 27, 2025
|
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SCF convergence problem
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4
|
402
|
May 26, 2025
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