|
QM/MM with point charge equal to zero problem
|
|
2
|
604
|
March 29, 2021
|
|
Spin-orbit and memory
|
|
4
|
2034
|
March 21, 2021
|
|
C-DFT-CI including localized excited state
|
|
8
|
1266
|
March 19, 2021
|
|
QM/MM optimizations with constraints and L-BFGS algorithm
|
|
1
|
781
|
March 19, 2021
|
|
EOM-EA Frequency Analysis Stalling
|
|
4
|
878
|
March 18, 2021
|
|
Memory Problems with ADC2 calculations
|
|
4
|
2035
|
March 17, 2021
|
|
Solvatochromism and Non-Eq PCM with TDDFT
|
|
1
|
879
|
March 17, 2021
|
|
Spin densities from adaptive sampling SCF calculations
|
|
5
|
849
|
March 12, 2021
|
|
Imaginary frequency
|
|
5
|
2894
|
March 11, 2021
|
|
EOM-CCSD problem with symmetry
|
|
3
|
904
|
March 6, 2021
|
|
Calculating multiple hessians during geometry opt
|
|
5
|
939
|
March 5, 2021
|
|
Webinar 48 by Samer Gozem: The ezSpectra Suite: An easy-to-use Toolkit for Spectroscopy Modeling
|
|
1
|
1117
|
March 4, 2021
|
|
RI-CCSD calculation crashes without any error message
|
|
2
|
669
|
March 2, 2021
|
|
What functionals does Q-Chem supprot for calculation of analytical nuclear gradients of excited stated with TDDFT or TDA?
|
|
3
|
688
|
March 2, 2021
|
|
Relativistic methods in q-chem
|
|
2
|
733
|
February 22, 2021
|
|
Default purecart inconsistency?
|
|
3
|
943
|
February 22, 2021
|
|
Geometry optimization of clusters with translational and rotational coordinates
|
|
2
|
947
|
February 19, 2021
|
|
Working with FCHK files generated by Q-chem
|
|
2
|
2257
|
February 15, 2021
|
|
Symmetry and Spin-Orbit Couplings using TD-DFT: Si5H12 vs Si4GeH12
|
|
5
|
1582
|
February 12, 2021
|
|
Atomic orbital information in population analysis
|
|
5
|
1484
|
February 10, 2021
|
|
SCF Convergence issues when performing a TD-DFT calculation (DIIS_GDM algorithm) on silicon nanoclusters
|
|
3
|
2096
|
February 9, 2021
|
|
Insufficient memory for semidirect MP2
|
|
4
|
2181
|
February 5, 2021
|
|
Root-following algorithm in EOM?
|
|
1
|
662
|
February 4, 2021
|
|
How are densities (and spin densities) plotted in EOM calculations?
|
|
3
|
1020
|
February 4, 2021
|
|
Understanding excited states degeneracies in TD-DFT calculations
|
|
3
|
1763
|
January 29, 2021
|
|
Frozen energy decomposition with ALMO-EDA(solv)
|
|
3
|
718
|
January 25, 2021
|
|
Specify "Unrestricted" for calculation with odd number of electrons
|
|
3
|
1181
|
January 23, 2021
|
|
wB97M-(2) calculation failed
|
|
10
|
1685
|
January 21, 2021
|
|
PURECART flag in Qchem
|
|
4
|
1537
|
January 19, 2021
|
|
SMD: Unrecognized solvent
|
|
2
|
877
|
January 19, 2021
|