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Q chem software
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3
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215
|
October 10, 2024
|
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SCF convergence issue in NEO calculations
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3
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180
|
October 7, 2024
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CDFT-CI with background charges
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1
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155
|
October 7, 2024
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Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
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5
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233
|
October 7, 2024
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CCSD Optimization memory issue
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1
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175
|
October 6, 2024
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NBO Error for a large system
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5
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213
|
October 2, 2024
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QM/MM calculations
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7
|
209
|
October 1, 2024
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Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
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8
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202
|
September 28, 2024
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Spin Constraint in CDFT
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3
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194
|
September 24, 2024
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Running Calculations on EDA Intermediate States
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1
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163
|
September 24, 2024
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Challenges in Hyperfine Coupling Calculations
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1
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175
|
September 24, 2024
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Failed transition state calculation
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4
|
189
|
September 19, 2024
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Spin-contamination
|
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4
|
232
|
September 18, 2024
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Q-Chem fatal error: Unable to diagonalize A-B
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6
|
200
|
September 17, 2024
|
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Error: Could not open driver file in ReadDriverFromDisk
|
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2
|
193
|
September 14, 2024
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Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
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14
|
477
|
September 13, 2024
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|
Webinar 76: Q-Cloud
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0
|
155
|
September 12, 2024
|
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Q-Chem on Mac/M2 processors
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8
|
772
|
September 9, 2024
|
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Regarding Initial Guess
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4
|
229
|
September 6, 2024
|
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Behavior of FRACTIONAL_ELECTRON
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1
|
242
|
September 3, 2024
|
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Modifying orbital occupancy
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3
|
224
|
September 3, 2024
|
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CCSDT iterations are not converging at stretched geometries
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1
|
206
|
September 2, 2024
|
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Non-performing of DSF calcuation at EOM-CCSD level
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4
|
194
|
August 28, 2024
|
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Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
227
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
308
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
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|
3
|
201
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
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3
|
448
|
August 27, 2024
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Calculate the nonadiabatic coupling with external charge
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23
|
605
|
August 23, 2024
|
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HOMO-LUMO in SF-TDDFT method
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7
|
395
|
August 20, 2024
|
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Can libefp work with monovalent ions?
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0
|
184
|
August 20, 2024
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