|
Spin-orbit and memory
|
|
4
|
2182
|
March 21, 2021
|
|
C-DFT-CI including localized excited state
|
|
8
|
1362
|
March 19, 2021
|
|
QM/MM optimizations with constraints and L-BFGS algorithm
|
|
1
|
824
|
March 19, 2021
|
|
EOM-EA Frequency Analysis Stalling
|
|
4
|
939
|
March 18, 2021
|
|
Memory Problems with ADC2 calculations
|
|
4
|
2165
|
March 17, 2021
|
|
Solvatochromism and Non-Eq PCM with TDDFT
|
|
1
|
989
|
March 17, 2021
|
|
Spin densities from adaptive sampling SCF calculations
|
|
5
|
913
|
March 12, 2021
|
|
Imaginary frequency
|
|
5
|
3268
|
March 11, 2021
|
|
EOM-CCSD problem with symmetry
|
|
3
|
994
|
March 6, 2021
|
|
Calculating multiple hessians during geometry opt
|
|
5
|
1051
|
March 5, 2021
|
|
RI-CCSD calculation crashes without any error message
|
|
2
|
724
|
March 2, 2021
|
|
What functionals does Q-Chem supprot for calculation of analytical nuclear gradients of excited stated with TDDFT or TDA?
|
|
3
|
735
|
March 2, 2021
|
|
Relativistic methods in q-chem
|
|
2
|
791
|
February 22, 2021
|
|
Default purecart inconsistency?
|
|
3
|
1122
|
February 22, 2021
|
|
Working with FCHK files generated by Q-chem
|
|
2
|
2508
|
February 15, 2021
|
|
Symmetry and Spin-Orbit Couplings using TD-DFT: Si5H12 vs Si4GeH12
|
|
5
|
1944
|
February 12, 2021
|
|
Atomic orbital information in population analysis
|
|
5
|
1698
|
February 10, 2021
|
|
SCF Convergence issues when performing a TD-DFT calculation (DIIS_GDM algorithm) on silicon nanoclusters
|
|
3
|
2304
|
February 9, 2021
|
|
Insufficient memory for semidirect MP2
|
|
4
|
2324
|
February 5, 2021
|
|
Root-following algorithm in EOM?
|
|
1
|
709
|
February 4, 2021
|
|
How are densities (and spin densities) plotted in EOM calculations?
|
|
3
|
1083
|
February 4, 2021
|
|
Understanding excited states degeneracies in TD-DFT calculations
|
|
3
|
1840
|
January 29, 2021
|
|
Frozen energy decomposition with ALMO-EDA(solv)
|
|
3
|
792
|
January 25, 2021
|
|
Specify "Unrestricted" for calculation with odd number of electrons
|
|
3
|
1308
|
January 23, 2021
|
|
wB97M-(2) calculation failed
|
|
10
|
1789
|
January 21, 2021
|
|
PURECART flag in Qchem
|
|
4
|
1725
|
January 19, 2021
|
|
SMD: Unrecognized solvent
|
|
2
|
962
|
January 19, 2021
|
|
Problem with user-defined force field
|
|
3
|
957
|
January 6, 2021
|
|
Manual specification of double hybrids
|
|
3
|
1153
|
January 2, 2021
|
|
wB97X-D gave different energy by QChem
|
|
3
|
1485
|
December 30, 2020
|