|
M06-2X for Li ion
|
|
3
|
919
|
November 8, 2023
|
|
NTO analysis of diabatic states
|
|
7
|
908
|
November 7, 2023
|
|
Feeding ezDyson with DFT orbitals
|
|
0
|
678
|
November 6, 2023
|
|
XSAPT for open shell systems?
|
|
1
|
611
|
November 5, 2023
|
|
Weird Results in CDFT-CI
|
|
4
|
699
|
October 31, 2023
|
|
TDNonEq keyword
|
|
9
|
776
|
October 30, 2023
|
|
Large changes in excitation energies with EOM-CCSD(ft)
|
|
2
|
1174
|
October 30, 2023
|
|
Spin-spin couplings integrals
|
|
0
|
640
|
October 25, 2023
|
|
AIFDEM method for Pt complexes
|
|
4
|
652
|
October 24, 2023
|
|
Error in Partial Hessian Vibrational Analysis
|
|
5
|
1031
|
October 22, 2023
|
|
NEO with external_charges
|
|
0
|
638
|
October 19, 2023
|
|
Spin-orbit corrected EOM-CCSD energies
|
|
4
|
883
|
October 19, 2023
|
|
Q-Chem Error using aug-ANO-pVDZ basis set
|
|
3
|
868
|
October 15, 2023
|
|
RAS-2SF convergence problem
|
|
10
|
1324
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
|
1
|
1128
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
|
|
2
|
786
|
October 7, 2023
|
|
Printing specific COVPs
|
|
2
|
940
|
October 6, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
|
|
2
|
825
|
October 5, 2023
|
|
Problem with output
|
|
1
|
697
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
|
|
3
|
898
|
October 2, 2023
|
|
NO_REORIENT documentation?
|
|
3
|
1040
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
|
|
6
|
988
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
1051
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
855
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
769
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
|
|
3
|
805
|
September 21, 2023
|
|
Print oscillator strengths from SA-SF-TDDFT
|
|
3
|
862
|
September 16, 2023
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C
|
|
3
|
906
|
September 12, 2023
|
|
Bonded ALMO-EDA functionals and references
|
|
3
|
676
|
September 8, 2023
|
|
Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
|
|
0
|
688
|
August 28, 2023
|