|
Spin Constraint in CDFT
|
|
3
|
134
|
September 24, 2024
|
|
Running Calculations on EDA Intermediate States
|
|
1
|
104
|
September 24, 2024
|
|
Challenges in Hyperfine Coupling Calculations
|
|
1
|
102
|
September 24, 2024
|
|
Failed transition state calculation
|
|
4
|
120
|
September 19, 2024
|
|
Spin-contamination
|
|
4
|
143
|
September 18, 2024
|
|
Q-Chem fatal error: Unable to diagonalize A-B
|
|
6
|
141
|
September 17, 2024
|
|
Error: Could not open driver file in ReadDriverFromDisk
|
|
2
|
124
|
September 14, 2024
|
|
Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
|
|
14
|
305
|
September 13, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
718
|
September 9, 2024
|
|
Regarding Initial Guess
|
|
4
|
173
|
September 6, 2024
|
|
Behavior of FRACTIONAL_ELECTRON
|
|
1
|
168
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
|
1
|
137
|
September 2, 2024
|
|
Non-performing of DSF calcuation at EOM-CCSD level
|
|
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
|
158
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
3
|
355
|
August 27, 2024
|
|
Calculate the nonadiabatic coupling with external charge
|
|
23
|
514
|
August 23, 2024
|
|
Can libefp work with monovalent ions?
|
|
0
|
120
|
August 20, 2024
|
|
Non-covalent ALMO-EDA charge transfer term
|
|
4
|
161
|
August 15, 2024
|
|
Bonded ALMO-EDA for F2
|
|
5
|
268
|
August 12, 2024
|
|
MECP using penalty-constrained algorithm
|
|
4
|
230
|
August 12, 2024
|
|
BASIS2 and GPUs
|
|
0
|
97
|
August 9, 2024
|
|
CASSCF Gradients
|
|
1
|
164
|
August 8, 2024
|
|
Problem in GetRot
|
|
3
|
137
|
August 8, 2024
|
|
Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
|
|
4
|
169
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
|
|
8
|
199
|
July 29, 2024
|
|
Segmentation fault when state anallysis is performed
|
|
5
|
357
|
July 27, 2024
|
|
Run the AIMD under pressure
|
|
4
|
140
|
July 26, 2024
|
|
Excited state PES
|
|
1
|
135
|
July 25, 2024
|