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EFP related query
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1
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186
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July 4, 2024
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Q-Chem Webinar 74: Electron-Affinity TDDFT: How Better Starting Points Beget Better Results in TDDFT Calculations of X-ray Absorption Spectra (Kevin Carter-Fenk)
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0
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246
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July 3, 2024
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Amplitude of molecular orbitals
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2
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265
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July 3, 2024
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Read in hessian for irc jobs
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3
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248
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June 28, 2024
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How fix the message " illegal primitive type " when open wfn file using AIM2000
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3
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285
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June 27, 2024
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Quasiclassical MD
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6
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275
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June 27, 2024
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ASCI+PT2 Problem
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6
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304
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June 23, 2024
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Population analysis of HF & CCSD
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5
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307
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June 22, 2024
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FileMan error: End of file reached prematurely reading (3493248) bytes in file FILE_KPORB
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11
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372
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June 22, 2024
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Timings for fno
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3
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313
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June 21, 2024
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EFP-EFP polarization damping result in polarization blow-up
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4
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326
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June 20, 2024
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SSinAO exceeds the full AO span, which should be impossible
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5
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275
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June 18, 2024
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Feature Request: Restarting/Specifying Initial Time Step for AIMD Jobs
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1
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372
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June 17, 2024
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SCF Convergence Tips for High-Energy BOMD Jobs?
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3
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616
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June 15, 2024
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Diabatic coupling constant using fragment charge difference method
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3
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326
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June 14, 2024
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Problem with ROKS geometry optimization
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4
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384
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June 14, 2024
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IRC in Z-matrix coordinates
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1
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289
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June 11, 2024
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Fchk file size increased with Q-Chem 6.1?
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2
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329
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June 11, 2024
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Calculation of circular dichroism (CD)
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1
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319
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June 9, 2024
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RAS-2SF calculations for different states
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4
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394
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June 7, 2024
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The combination of Non-Local Correlation with other functionals
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5
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338
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June 7, 2024
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Plotting electrostatic potentials
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8
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884
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June 6, 2024
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Calculating Intramolecular interactions
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3
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320
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June 1, 2024
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How to compute SOC between reference and SF states with SF-TDDFT?
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3
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438
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June 1, 2024
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CDFT + NCI Plots
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1
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281
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May 31, 2024
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G-tensor calcultion
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1
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275
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May 28, 2024
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Problematic description in SolventName
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1
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312
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May 26, 2024
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Scf convergence issue
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9
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1029
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May 27, 2024
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Non-adiabatic coupling in EOM-CCSD
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3
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288
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May 24, 2024
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Error in FSM method
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3
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223
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May 23, 2024
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