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NEO with external_charges
|
|
0
|
147
|
October 19, 2023
|
|
Spin-orbit corrected EOM-CCSD energies
|
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4
|
148
|
October 19, 2023
|
|
Q-Chem Error using aug-ANO-pVDZ basis set
|
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3
|
191
|
October 15, 2023
|
|
RAS-2SF convergence problem
|
|
10
|
231
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
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1
|
171
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
|
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2
|
168
|
October 7, 2023
|
|
Printing specific COVPs
|
|
2
|
179
|
October 6, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
|
|
2
|
164
|
October 5, 2023
|
|
Problem with output
|
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1
|
159
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
|
|
3
|
212
|
October 2, 2023
|
|
NO_REORIENT documentation?
|
|
3
|
159
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
|
|
6
|
168
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
188
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
191
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
203
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
|
|
3
|
164
|
September 21, 2023
|
|
Print oscillator strengths from SA-SF-TDDFT
|
|
3
|
199
|
September 16, 2023
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C
|
|
3
|
197
|
September 12, 2023
|
|
NMR jobs with triplet ground states
|
|
3
|
186
|
September 12, 2023
|
|
Bonded ALMO-EDA functionals and references
|
|
3
|
178
|
September 8, 2023
|
|
Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
|
|
0
|
201
|
August 28, 2023
|
|
Multiprocessor, gpu and iqmol
|
|
3
|
249
|
August 28, 2023
|
|
TDDFT Optimization
|
|
4
|
283
|
August 24, 2023
|
|
Parallel Q-Chem Jobs
|
|
2
|
289
|
August 23, 2023
|
|
How to save integration grid, weight, and density?
|
|
3
|
234
|
August 23, 2023
|
|
Electronic coupling - CDFT-CI
|
|
4
|
292
|
August 17, 2023
|
|
The exact meaning of CHELPG_HEAD
|
|
9
|
213
|
August 16, 2023
|
|
VCI Wavefunction Overlaps?
|
|
0
|
188
|
August 16, 2023
|
|
Omit energy of external charges from calculation
|
|
2
|
213
|
August 10, 2023
|
|
Restraints in optimisation
|
|
6
|
180
|
August 9, 2023
|