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CCSD Optimization memory issue
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1
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87
|
October 6, 2024
|
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NBO Error for a large system
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5
|
119
|
October 2, 2024
|
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QM/MM calculations
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7
|
130
|
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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143
|
September 28, 2024
|
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Spin Constraint in CDFT
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3
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134
|
September 24, 2024
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Running Calculations on EDA Intermediate States
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1
|
103
|
September 24, 2024
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Challenges in Hyperfine Coupling Calculations
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1
|
102
|
September 24, 2024
|
|
Failed transition state calculation
|
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4
|
120
|
September 19, 2024
|
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Spin-contamination
|
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4
|
142
|
September 18, 2024
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Q-Chem fatal error: Unable to diagonalize A-B
|
|
6
|
141
|
September 17, 2024
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|
Error: Could not open driver file in ReadDriverFromDisk
|
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2
|
124
|
September 14, 2024
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Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
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14
|
304
|
September 13, 2024
|
|
Webinar 76: Q-Cloud
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0
|
118
|
September 12, 2024
|
|
Q-Chem on Mac/M2 processors
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8
|
718
|
September 9, 2024
|
|
Regarding Initial Guess
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4
|
173
|
September 6, 2024
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Behavior of FRACTIONAL_ELECTRON
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1
|
168
|
September 3, 2024
|
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Modifying orbital occupancy
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3
|
139
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
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1
|
137
|
September 2, 2024
|
|
Non-performing of DSF calcuation at EOM-CCSD level
|
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4
|
134
|
August 28, 2024
|
|
Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
174
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
185
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
|
|
3
|
157
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
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3
|
355
|
August 27, 2024
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Calculate the nonadiabatic coupling with external charge
|
|
23
|
514
|
August 23, 2024
|
|
HOMO-LUMO in SF-TDDFT method
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7
|
258
|
August 20, 2024
|
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Can libefp work with monovalent ions?
|
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0
|
120
|
August 20, 2024
|
|
Q-Chem Webinar 75: The Q-Chem 6 Generation: Features And Developments
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|
0
|
132
|
August 15, 2024
|
|
Non-covalent ALMO-EDA charge transfer term
|
|
4
|
160
|
August 15, 2024
|
|
Bonded ALMO-EDA for F2
|
|
5
|
268
|
August 12, 2024
|
|
Iqmol 3 (latest version)
|
|
2
|
216
|
August 12, 2024
|