|
Convergence fails when calculating integrals of charge transfer between more than two molecules
|
|
7
|
595
|
November 11, 2023
|
|
Errors with jobs run on quaternary basis sets
|
|
3
|
460
|
November 10, 2023
|
|
How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
|
|
9
|
1366
|
November 10, 2023
|
|
M06-2X for Li ion
|
|
3
|
592
|
November 8, 2023
|
|
NTO analysis of diabatic states
|
|
7
|
580
|
November 7, 2023
|
|
Feeding ezDyson with DFT orbitals
|
|
0
|
488
|
November 6, 2023
|
|
XSAPT for open shell systems?
|
|
1
|
420
|
November 5, 2023
|
|
Weird Results in CDFT-CI
|
|
4
|
476
|
October 31, 2023
|
|
Limited support for analytic Hessians in Q-Chem
|
|
8
|
656
|
October 31, 2023
|
|
TDNonEq keyword
|
|
9
|
535
|
October 30, 2023
|
|
Large changes in excitation energies with EOM-CCSD(ft)
|
|
2
|
588
|
October 30, 2023
|
|
Spin-spin couplings integrals
|
|
0
|
463
|
October 25, 2023
|
|
AIFDEM method for Pt complexes
|
|
4
|
387
|
October 24, 2023
|
|
Error in Partial Hessian Vibrational Analysis
|
|
5
|
641
|
October 22, 2023
|
|
NEO with external_charges
|
|
0
|
461
|
October 19, 2023
|
|
Spin-orbit corrected EOM-CCSD energies
|
|
4
|
548
|
October 19, 2023
|
|
Q-Chem Error using aug-ANO-pVDZ basis set
|
|
3
|
575
|
October 15, 2023
|
|
RAS-2SF convergence problem
|
|
10
|
817
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
|
1
|
667
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
|
|
2
|
536
|
October 7, 2023
|
|
Printing specific COVPs
|
|
2
|
626
|
October 6, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
|
|
2
|
568
|
October 5, 2023
|
|
Problem with output
|
|
1
|
490
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
|
|
3
|
587
|
October 2, 2023
|
|
NO_REORIENT documentation?
|
|
3
|
660
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
|
|
6
|
557
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
634
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
578
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
535
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
|
|
3
|
550
|
September 21, 2023
|