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Optimal settings for large DFT calculations
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1
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354
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June 10, 2025
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Wierd error in LIBOPT3
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3
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295
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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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392
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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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468
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June 2, 2025
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Temperature in Vibrationally resolved spectra calculations
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2
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297
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May 31, 2025
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Open Shell MBD forces
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1
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297
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May 31, 2025
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BASIS2 incompatible with GPUs
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8
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390
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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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322
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May 30, 2025
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Too large imaginary frequency
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1
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277
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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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335
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May 27, 2025
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SCF convergence problem
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4
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413
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May 26, 2025
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Crash during QMMM calculations
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6
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626
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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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484
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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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1139
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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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264
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May 18, 2025
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Restart crashed SCF calculation
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3
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349
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May 16, 2025
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How to use ccsd to get analytical polarizability
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3
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548
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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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257
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May 13, 2025
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Error in SCF convergance
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1
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263
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May 11, 2025
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Ask for temeparture command
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1
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282
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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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343
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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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331
|
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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328
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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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239
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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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268
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May 1, 2025
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Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
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0
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298
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May 1, 2025
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Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
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9
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3222
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April 30, 2025
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Freezeing molecular structure in MM calculations
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1
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293
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April 30, 2025
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Ab Initio molecular dynamics with fixed QM potential
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1
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276
|
April 29, 2025
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BSSE error input file
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3
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301
|
April 29, 2025
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