|
Large changes in excitation energies with EOM-CCSD(ft)
|
|
2
|
735
|
October 30, 2023
|
|
Spin-spin couplings integrals
|
|
0
|
514
|
October 25, 2023
|
|
AIFDEM method for Pt complexes
|
|
4
|
451
|
October 24, 2023
|
|
Error in Partial Hessian Vibrational Analysis
|
|
5
|
743
|
October 22, 2023
|
|
NEO with external_charges
|
|
0
|
513
|
October 19, 2023
|
|
Spin-orbit corrected EOM-CCSD energies
|
|
4
|
659
|
October 19, 2023
|
|
Q-Chem Error using aug-ANO-pVDZ basis set
|
|
3
|
637
|
October 15, 2023
|
|
RAS-2SF convergence problem
|
|
10
|
935
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
|
1
|
835
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
|
|
2
|
607
|
October 7, 2023
|
|
Printing specific COVPs
|
|
2
|
738
|
October 6, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
|
|
2
|
644
|
October 5, 2023
|
|
Problem with output
|
|
1
|
551
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
|
|
3
|
697
|
October 2, 2023
|
|
NO_REORIENT documentation?
|
|
3
|
773
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
|
|
6
|
655
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
744
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
688
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
603
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
|
|
3
|
647
|
September 21, 2023
|
|
Print oscillator strengths from SA-SF-TDDFT
|
|
3
|
677
|
September 16, 2023
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C
|
|
3
|
676
|
September 12, 2023
|
|
Bonded ALMO-EDA functionals and references
|
|
3
|
519
|
September 8, 2023
|
|
Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
|
|
0
|
559
|
August 28, 2023
|
|
Multiprocessor, gpu and iqmol
|
|
3
|
729
|
August 28, 2023
|
|
TDDFT Optimization
|
|
4
|
794
|
August 24, 2023
|
|
Parallel Q-Chem Jobs
|
|
2
|
816
|
August 23, 2023
|
|
How to save integration grid, weight, and density?
|
|
3
|
732
|
August 23, 2023
|
|
Electronic coupling - CDFT-CI
|
|
4
|
1195
|
August 17, 2023
|
|
The exact meaning of CHELPG_HEAD
|
|
9
|
663
|
August 16, 2023
|