|
Large changes in excitation energies with EOM-CCSD(ft)
|
|
2
|
277
|
October 30, 2023
|
|
Spin-spin couplings integrals
|
|
0
|
250
|
October 25, 2023
|
|
AIFDEM method for Pt complexes
|
|
4
|
257
|
October 24, 2023
|
|
Error in Partial Hessian Vibrational Analysis
|
|
5
|
377
|
October 22, 2023
|
|
NEO with external_charges
|
|
0
|
285
|
October 19, 2023
|
|
Spin-orbit corrected EOM-CCSD energies
|
|
4
|
281
|
October 19, 2023
|
|
Q-Chem Error using aug-ANO-pVDZ basis set
|
|
3
|
329
|
October 15, 2023
|
|
RAS-2SF convergence problem
|
|
10
|
450
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
|
1
|
350
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
|
|
2
|
316
|
October 7, 2023
|
|
Printing specific COVPs
|
|
2
|
353
|
October 6, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
|
|
2
|
322
|
October 5, 2023
|
|
Problem with output
|
|
1
|
307
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
|
|
3
|
352
|
October 2, 2023
|
|
NO_REORIENT documentation?
|
|
3
|
299
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
|
|
6
|
318
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
363
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
349
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
400
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
|
|
3
|
321
|
September 21, 2023
|
|
Print oscillator strengths from SA-SF-TDDFT
|
|
3
|
379
|
September 16, 2023
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C
|
|
3
|
389
|
September 12, 2023
|
|
NMR jobs with triplet ground states
|
|
3
|
344
|
September 12, 2023
|
|
Bonded ALMO-EDA functionals and references
|
|
3
|
305
|
September 8, 2023
|
|
Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
|
|
0
|
307
|
August 28, 2023
|
|
Multiprocessor, gpu and iqmol
|
|
3
|
387
|
August 28, 2023
|
|
TDDFT Optimization
|
|
4
|
478
|
August 24, 2023
|
|
Parallel Q-Chem Jobs
|
|
2
|
459
|
August 23, 2023
|
|
How to save integration grid, weight, and density?
|
|
3
|
382
|
August 23, 2023
|
|
Electronic coupling - CDFT-CI
|
|
4
|
614
|
August 17, 2023
|