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Frequency calculations within PCM
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4
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245
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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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258
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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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1012
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June 24, 2025
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Random failures with pFON
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9
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248
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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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183
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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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175
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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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244
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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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307
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June 10, 2025
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Wierd error in LIBOPT3
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3
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251
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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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315
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June 4, 2025
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How to do PES of a specific singlet excited state
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2
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291
|
June 2, 2025
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Temperature in Vibrationally resolved spectra calculations
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2
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261
|
May 31, 2025
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Open Shell MBD forces
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1
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246
|
May 31, 2025
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BASIS2 incompatible with GPUs
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8
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329
|
May 31, 2025
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CCSD for core excited electrons
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5
|
288
|
May 30, 2025
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Too large imaginary frequency
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1
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237
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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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275
|
May 27, 2025
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SCF convergence problem
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4
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350
|
May 26, 2025
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Crash during QMMM calculations
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6
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356
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May 25, 2025
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Getting whole set of OPDMs and Dyson orbitals
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2
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288
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May 23, 2025
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How to generate NTO cube files for EOM-EE calculations?
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4
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944
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May 18, 2025
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How to get NTO pictures or plots of molecules
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1
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220
|
May 18, 2025
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Restart crashed SCF calculation
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3
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277
|
May 16, 2025
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How to use ccsd to get analytical polarizability
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3
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362
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May 14, 2025
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Simulating spectra with implicit solvent models
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1
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221
|
May 13, 2025
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Error in SCF convergance
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1
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230
|
May 11, 2025
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Ask for temeparture command
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1
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241
|
May 11, 2025
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Mixed basis give me this error code
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1
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297
|
May 10, 2025
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CCSD(T) Harmonic and Anharmonic Frequencies
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1
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291
|
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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284
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May 5, 2025
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