|
Unreasonable geometry of E-stillbene with DFT
|
|
11
|
861
|
November 13, 2023
|
|
Convergence fails when calculating integrals of charge transfer between more than two molecules
|
|
7
|
855
|
November 11, 2023
|
|
Errors with jobs run on quaternary basis sets
|
|
3
|
609
|
November 10, 2023
|
|
How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
|
|
9
|
1894
|
November 10, 2023
|
|
M06-2X for Li ion
|
|
3
|
804
|
November 8, 2023
|
|
NTO analysis of diabatic states
|
|
7
|
772
|
November 7, 2023
|
|
XSAPT for open shell systems?
|
|
1
|
544
|
November 5, 2023
|
|
Weird Results in CDFT-CI
|
|
4
|
612
|
October 31, 2023
|
|
TDNonEq keyword
|
|
9
|
653
|
October 30, 2023
|
|
Large changes in excitation energies with EOM-CCSD(ft)
|
|
2
|
855
|
October 30, 2023
|
|
Spin-spin couplings integrals
|
|
0
|
561
|
October 25, 2023
|
|
AIFDEM method for Pt complexes
|
|
4
|
554
|
October 24, 2023
|
|
Error in Partial Hessian Vibrational Analysis
|
|
5
|
882
|
October 22, 2023
|
|
NEO with external_charges
|
|
0
|
565
|
October 19, 2023
|
|
Spin-orbit corrected EOM-CCSD energies
|
|
4
|
780
|
October 19, 2023
|
|
Q-Chem Error using aug-ANO-pVDZ basis set
|
|
3
|
759
|
October 15, 2023
|
|
RAS-2SF convergence problem
|
|
10
|
1164
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
|
1
|
975
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
|
|
2
|
680
|
October 7, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
|
|
2
|
724
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
|
|
3
|
767
|
October 2, 2023
|
|
NO_REORIENT documentation?
|
|
3
|
915
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
|
|
6
|
859
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
834
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
753
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
678
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
|
|
3
|
722
|
September 21, 2023
|
|
Print oscillator strengths from SA-SF-TDDFT
|
|
3
|
767
|
September 16, 2023
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C
|
|
3
|
777
|
September 12, 2023
|
|
Bonded ALMO-EDA functionals and references
|
|
3
|
589
|
September 8, 2023
|