|
Convergence fails when calculating integrals of charge transfer between more than two molecules
|
|
7
|
592
|
November 11, 2023
|
|
Errors with jobs run on quaternary basis sets
|
|
3
|
456
|
November 10, 2023
|
|
How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
|
|
9
|
1356
|
November 10, 2023
|
|
M06-2X for Li ion
|
|
3
|
586
|
November 8, 2023
|
|
NTO analysis of diabatic states
|
|
7
|
577
|
November 7, 2023
|
|
Feeding ezDyson with DFT orbitals
|
|
0
|
485
|
November 6, 2023
|
|
XSAPT for open shell systems?
|
|
1
|
416
|
November 5, 2023
|
|
Weird Results in CDFT-CI
|
|
4
|
471
|
October 31, 2023
|
|
Limited support for analytic Hessians in Q-Chem
|
|
8
|
646
|
October 31, 2023
|
|
TDNonEq keyword
|
|
9
|
530
|
October 30, 2023
|
|
Large changes in excitation energies with EOM-CCSD(ft)
|
|
2
|
584
|
October 30, 2023
|
|
Spin-spin couplings integrals
|
|
0
|
460
|
October 25, 2023
|
|
AIFDEM method for Pt complexes
|
|
4
|
385
|
October 24, 2023
|
|
Error in Partial Hessian Vibrational Analysis
|
|
5
|
639
|
October 22, 2023
|
|
NEO with external_charges
|
|
0
|
457
|
October 19, 2023
|
|
Spin-orbit corrected EOM-CCSD energies
|
|
4
|
543
|
October 19, 2023
|
|
Q-Chem Error using aug-ANO-pVDZ basis set
|
|
3
|
573
|
October 15, 2023
|
|
RAS-2SF convergence problem
|
|
10
|
815
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
|
1
|
665
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
|
|
2
|
534
|
October 7, 2023
|
|
Printing specific COVPs
|
|
2
|
624
|
October 6, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
|
|
2
|
565
|
October 5, 2023
|
|
Problem with output
|
|
1
|
488
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
|
|
3
|
583
|
October 2, 2023
|
|
NO_REORIENT documentation?
|
|
3
|
656
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
|
|
6
|
551
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
630
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
575
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
533
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
|
|
3
|
547
|
September 21, 2023
|