|
RI-CCSD calculation crashes without any error message
|
|
2
|
670
|
March 2, 2021
|
|
What functionals does Q-Chem supprot for calculation of analytical nuclear gradients of excited stated with TDDFT or TDA?
|
|
3
|
689
|
March 2, 2021
|
|
Relativistic methods in q-chem
|
|
2
|
734
|
February 22, 2021
|
|
Default purecart inconsistency?
|
|
3
|
944
|
February 22, 2021
|
|
Working with FCHK files generated by Q-chem
|
|
2
|
2261
|
February 15, 2021
|
|
Symmetry and Spin-Orbit Couplings using TD-DFT: Si5H12 vs Si4GeH12
|
|
5
|
1583
|
February 12, 2021
|
|
Atomic orbital information in population analysis
|
|
5
|
1485
|
February 10, 2021
|
|
SCF Convergence issues when performing a TD-DFT calculation (DIIS_GDM algorithm) on silicon nanoclusters
|
|
3
|
2097
|
February 9, 2021
|
|
Insufficient memory for semidirect MP2
|
|
4
|
2182
|
February 5, 2021
|
|
Root-following algorithm in EOM?
|
|
1
|
663
|
February 4, 2021
|
|
How are densities (and spin densities) plotted in EOM calculations?
|
|
3
|
1021
|
February 4, 2021
|
|
Understanding excited states degeneracies in TD-DFT calculations
|
|
3
|
1764
|
January 29, 2021
|
|
Frozen energy decomposition with ALMO-EDA(solv)
|
|
3
|
719
|
January 25, 2021
|
|
Specify "Unrestricted" for calculation with odd number of electrons
|
|
3
|
1182
|
January 23, 2021
|
|
wB97M-(2) calculation failed
|
|
10
|
1686
|
January 21, 2021
|
|
PURECART flag in Qchem
|
|
4
|
1537
|
January 19, 2021
|
|
SMD: Unrecognized solvent
|
|
2
|
879
|
January 19, 2021
|
|
Problem with user-defined force field
|
|
3
|
872
|
January 6, 2021
|
|
Manual specification of double hybrids
|
|
3
|
1086
|
January 2, 2021
|
|
wB97X-D gave different energy by QChem
|
|
3
|
1330
|
December 30, 2020
|
|
ESP_CHARGES in Q-Chem
|
|
5
|
1585
|
December 23, 2020
|
|
Plot both alpha and beta molecular orbitals as cube files
|
|
1
|
657
|
December 7, 2020
|
|
Failed to check the license
|
|
2
|
1250
|
December 5, 2020
|
|
Is it valid to use MOs other than canonical HF orbitals to run EOM-CC calculations
|
|
4
|
1832
|
December 3, 2020
|
|
Problem when zsh source qcenv.sh file
|
|
2
|
708
|
November 30, 2020
|
|
Missing output files with transmission calculation
|
|
5
|
1173
|
November 25, 2020
|
|
Compute E-field at nuclear positions
|
|
1
|
687
|
November 24, 2020
|
|
Ssh connection from IQmol on Mac
|
|
5
|
1604
|
November 19, 2020
|
|
Molden file for an excited state
|
|
5
|
1637
|
November 17, 2020
|
|
SOC between lowest lying singlet and triplet excited state
|
|
5
|
1179
|
November 4, 2020
|