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How to run wB97X-D3BJ or wB97X-D4?
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6
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648
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June 24, 2025
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Random failures with pFON
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9
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154
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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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118
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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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107
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June 19, 2025
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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1
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124
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June 15, 2025
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"TransDip" printed out in the vibrational analysis
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2
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180
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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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224
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June 10, 2025
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Wierd error in LIBOPT3
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3
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194
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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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235
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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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199
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May 31, 2025
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Open Shell MBD forces
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1
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182
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May 31, 2025
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BASIS2 incompatible with GPUs
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8
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259
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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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230
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May 30, 2025
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Too large imaginary frequency
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1
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178
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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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196
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May 27, 2025
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SCF convergence problem
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4
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267
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May 26, 2025
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Crash during QMMM calculations
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6
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256
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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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163
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May 18, 2025
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Restart crashed SCF calculation
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3
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200
|
May 16, 2025
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Simulating spectra with implicit solvent models
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1
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176
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May 13, 2025
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Error in SCF convergance
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1
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169
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May 11, 2025
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Ask for temeparture command
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1
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184
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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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228
|
May 10, 2025
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CCSD(T) Harmonic and Anharmonic Frequencies
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1
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232
|
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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228
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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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165
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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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191
|
May 1, 2025
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Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
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0
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217
|
May 1, 2025
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Freezeing molecular structure in MM calculations
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1
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202
|
April 30, 2025
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Ab Initio molecular dynamics with fixed QM potential
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1
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191
|
April 29, 2025
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