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Challenges in Hyperfine Coupling Calculations
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1
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259
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September 24, 2024
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Failed transition state calculation
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4
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329
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September 19, 2024
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Spin-contamination
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4
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427
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September 18, 2024
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Q-Chem fatal error: Unable to diagonalize A-B
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6
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332
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September 17, 2024
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Error: Could not open driver file in ReadDriverFromDisk
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2
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296
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September 14, 2024
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Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
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14
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780
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September 13, 2024
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Q-Chem on Mac/M2 processors
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8
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904
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September 9, 2024
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Regarding Initial Guess
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4
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349
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September 6, 2024
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Behavior of FRACTIONAL_ELECTRON
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1
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324
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September 3, 2024
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CCSDT iterations are not converging at stretched geometries
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1
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330
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September 2, 2024
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Non-performing of DSF calcuation at EOM-CCSD level
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4
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318
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August 28, 2024
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Segmentation fault when iterative Hirshfeld analysis is performed
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9
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400
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August 28, 2024
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Problems in RAS-CI calculations of open shell radical system
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4
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471
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August 28, 2024
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Regarding IQmol-3 new feature
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3
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281
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August 27, 2024
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Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
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3
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549
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August 27, 2024
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Calculate the nonadiabatic coupling with external charge
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23
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717
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August 23, 2024
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Can libefp work with monovalent ions?
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0
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248
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August 20, 2024
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Non-covalent ALMO-EDA charge transfer term
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4
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283
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August 15, 2024
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Bonded ALMO-EDA for F2
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5
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447
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August 12, 2024
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MECP using penalty-constrained algorithm
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4
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384
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August 12, 2024
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BASIS2 and GPUs
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0
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184
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August 9, 2024
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CASSCF Gradients
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1
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328
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August 8, 2024
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Problem in GetRot
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3
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302
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August 8, 2024
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Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
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4
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499
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August 7, 2024
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Large imaginary frequencies in ROKS calculations
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8
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465
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July 29, 2024
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Segmentation fault when state anallysis is performed
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5
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532
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July 27, 2024
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Run the AIMD under pressure
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4
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291
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July 26, 2024
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Excited state PES
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1
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261
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July 25, 2024
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Memory error with HF based SAPT
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1
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275
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July 25, 2024
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1 particle reduced density matrices of EOM-CCSD states
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5
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932
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July 23, 2024
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