|
FNO along with single prec
|
|
3
|
138
|
May 11, 2024
|
|
User-defined basis
|
|
2
|
113
|
May 10, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
|
|
7
|
170
|
May 2, 2024
|
|
ELF Keyword EXCHANGE is uninitialized in rem vector
|
|
5
|
131
|
April 30, 2024
|
|
Proton transfer in a Donor-Acceptor system
|
|
1
|
143
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
221
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
160
|
April 29, 2024
|
|
Wrong scf solution in the presence of effective fragments
|
|
13
|
169
|
April 28, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
0
|
139
|
April 25, 2024
|
|
CPSCF failed to converge
|
|
2
|
147
|
April 25, 2024
|
|
Unexpected ROKS difference density
|
|
13
|
331
|
April 25, 2024
|
|
wB97M-V for excited states
|
|
4
|
151
|
April 23, 2024
|
|
SAPT calculation error
|
|
4
|
168
|
April 23, 2024
|
|
Cuda_error_out_of_memory
|
|
9
|
141
|
April 23, 2024
|
|
SCF failed to converge
|
|
7
|
342
|
April 17, 2024
|
|
Global density dependent (GDD) tuning procedure
|
|
3
|
151
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
|
|
7
|
268
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
101
|
April 16, 2024
|
|
Is this too little resources
|
|
3
|
114
|
April 15, 2024
|
|
Qm/mm calculation
|
|
2
|
165
|
April 9, 2024
|
|
Potential energy scan with vertical excitations
|
|
1
|
129
|
April 9, 2024
|
|
XDM fails with user defined basis set in $basis
|
|
7
|
245
|
April 8, 2024
|
|
Excited state optimization using qm/mm method
|
|
1
|
135
|
April 6, 2024
|
|
"NAN Convergence criterion met"
|
|
3
|
468
|
April 5, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
546
|
April 4, 2024
|
|
Error in RAS-3SF
|
|
0
|
140
|
April 3, 2024
|
|
Nonadiabatic coupling calculations
|
|
2
|
158
|
April 3, 2024
|
|
Finding Max and Min values of avg local ionisation energy from a cube file
|
|
1
|
141
|
April 2, 2024
|
|
Increasing threshold for oscillator strength
|
|
1
|
156
|
March 30, 2024
|
|
Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
|
|
7
|
304
|
March 29, 2024
|