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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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534
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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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283
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June 29, 2025
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Frequency calculations within PCM
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4
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267
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June 27, 2025
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Fatal error in excited frequency
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2
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284
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June 25, 2025
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How to run wB97X-D3BJ or wB97X-D4?
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6
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1122
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June 24, 2025
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Random failures with pFON
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9
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270
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June 23, 2025
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Unexpected behavior with EDA + INPUT_BOHR
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1
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202
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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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189
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June 19, 2025
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"TransDip" printed out in the vibrational analysis
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2
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264
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June 11, 2025
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Optimal settings for large DFT calculations
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1
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329
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June 10, 2025
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Wierd error in LIBOPT3
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3
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271
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June 5, 2025
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Unable to diagonalize A-B due to excited-state dissociation
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3
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345
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June 4, 2025
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Temperature in Vibrationally resolved spectra calculations
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2
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276
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May 31, 2025
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Open Shell MBD forces
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1
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273
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May 31, 2025
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BASIS2 incompatible with GPUs
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8
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357
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May 31, 2025
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CCSD for core excited electrons
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5
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304
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May 30, 2025
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Too large imaginary frequency
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1
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253
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May 29, 2025
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CPSCF Failure error in Frequency calculations
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3
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309
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May 27, 2025
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SCF convergence problem
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4
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375
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May 26, 2025
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Crash during QMMM calculations
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6
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481
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May 25, 2025
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How to get NTO pictures or plots of molecules
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1
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240
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May 18, 2025
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Restart crashed SCF calculation
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3
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312
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May 16, 2025
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Simulating spectra with implicit solvent models
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1
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234
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May 13, 2025
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Error in SCF convergance
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1
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242
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May 11, 2025
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Ask for temeparture command
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1
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256
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May 11, 2025
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Mixed basis give me this error code
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1
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312
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May 10, 2025
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CCSD(T) Harmonic and Anharmonic Frequencies
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1
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303
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May 8, 2025
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Issue Submitting Job to Q-Chem Server via IQmol
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4
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299
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May 5, 2025
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TMI of strongly coupled excited states
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1
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209
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May 3, 2025
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Using EFP to model Water/Ionic Liquid mixture
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0
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241
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May 1, 2025
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