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Enforcing D2h during 2D PES_SCAN for cyclobutadiene
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1
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196
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August 22, 2025
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CASSCF frequency crashes in FILE_NUCLEAR_HESSIAN
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12
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351
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August 21, 2025
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Using DC vs HF-DFT
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2
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158
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August 20, 2025
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STATE_ANALYSIS incompatibilities with TD-DFT
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6
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892
|
August 18, 2025
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Phase of NTO from hole.cube and elec.cube
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8
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278
|
August 18, 2025
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NTO Analysis
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9
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505
|
August 17, 2025
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Crashed CASSCF TS optimization
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1
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198
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August 14, 2025
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Quadrupole Tensor Calculation in TDDFT
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2
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227
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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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347
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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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345
|
August 4, 2025
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TDDFT-1D Convergence Issue
|
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8
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487
|
July 30, 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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324
|
July 28, 2025
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Spin adapted-SF-DFT
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2
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302
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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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341
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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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230
|
July 13, 2025
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FSM string distribution
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1
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225
|
July 10, 2025
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Crash doing FSM
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3
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286
|
July 8, 2025
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Dynamics on core excited state
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2
|
250
|
July 1, 2025
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Unusual Queue Times on Q-Chem Server
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1
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233
|
June 30, 2025
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ss-PCM performance in Q-Chem
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4
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669
|
June 30, 2025
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Dipole Moments with MBD
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3
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242
|
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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563
|
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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306
|
June 29, 2025
|
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Frequency calculations within PCM
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4
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293
|
June 27, 2025
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Fatal error in excited frequency
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2
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313
|
June 25, 2025
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How to run wB97X-D3BJ or wB97X-D4?
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6
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1293
|
June 24, 2025
|
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Random failures with pFON
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9
|
294
|
June 23, 2025
|
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Unexpected behavior with EDA + INPUT_BOHR
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1
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232
|
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
|
211
|
June 19, 2025
|
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"TransDip" printed out in the vibrational analysis
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2
|
289
|
June 11, 2025
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