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Q-Chem fatal error: Unable to diagonalize A-B
|
|
6
|
284
|
September 17, 2024
|
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Error: Could not open driver file in ReadDriverFromDisk
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2
|
246
|
September 14, 2024
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Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
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14
|
614
|
September 13, 2024
|
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Q-Chem on Mac/M2 processors
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8
|
825
|
September 9, 2024
|
|
Regarding Initial Guess
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4
|
301
|
September 6, 2024
|
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Behavior of FRACTIONAL_ELECTRON
|
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1
|
275
|
September 3, 2024
|
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CCSDT iterations are not converging at stretched geometries
|
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1
|
290
|
September 2, 2024
|
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Non-performing of DSF calcuation at EOM-CCSD level
|
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4
|
283
|
August 28, 2024
|
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Segmentation fault when iterative Hirshfeld analysis is performed
|
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9
|
335
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
379
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
|
|
3
|
248
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
3
|
494
|
August 27, 2024
|
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Calculate the nonadiabatic coupling with external charge
|
|
23
|
654
|
August 23, 2024
|
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Can libefp work with monovalent ions?
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0
|
214
|
August 20, 2024
|
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Non-covalent ALMO-EDA charge transfer term
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4
|
241
|
August 15, 2024
|
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Bonded ALMO-EDA for F2
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5
|
384
|
August 12, 2024
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MECP using penalty-constrained algorithm
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4
|
341
|
August 12, 2024
|
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BASIS2 and GPUs
|
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0
|
153
|
August 9, 2024
|
|
CASSCF Gradients
|
|
1
|
281
|
August 8, 2024
|
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Problem in GetRot
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|
3
|
245
|
August 8, 2024
|
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Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
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4
|
406
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
|
|
8
|
399
|
July 29, 2024
|
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Segmentation fault when state anallysis is performed
|
|
5
|
472
|
July 27, 2024
|
|
Run the AIMD under pressure
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|
4
|
230
|
July 26, 2024
|
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Excited state PES
|
|
1
|
212
|
July 25, 2024
|
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Memory error with HF based SAPT
|
|
1
|
230
|
July 25, 2024
|
|
1 particle reduced density matrices of EOM-CCSD states
|
|
5
|
871
|
July 23, 2024
|
|
CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
|
|
1
|
261
|
July 23, 2024
|
|
Protonated amino acids
|
|
3
|
226
|
July 23, 2024
|
|
ElectricFieldGradient for excited states
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|
7
|
1333
|
July 22, 2024
|