|
Default purecart inconsistency?
|
|
3
|
1293
|
February 22, 2021
|
|
Geometry optimization of clusters with translational and rotational coordinates
|
|
2
|
1112
|
February 19, 2021
|
|
Working with FCHK files generated by Q-chem
|
|
2
|
2780
|
February 15, 2021
|
|
Symmetry and Spin-Orbit Couplings using TD-DFT: Si5H12 vs Si4GeH12
|
|
5
|
2067
|
February 12, 2021
|
|
Atomic orbital information in population analysis
|
|
5
|
1976
|
February 10, 2021
|
|
SCF Convergence issues when performing a TD-DFT calculation (DIIS_GDM algorithm) on silicon nanoclusters
|
|
3
|
2464
|
February 9, 2021
|
|
Insufficient memory for semidirect MP2
|
|
4
|
2439
|
February 5, 2021
|
|
Root-following algorithm in EOM?
|
|
1
|
762
|
February 4, 2021
|
|
How are densities (and spin densities) plotted in EOM calculations?
|
|
3
|
1158
|
February 4, 2021
|
|
Understanding excited states degeneracies in TD-DFT calculations
|
|
3
|
1975
|
January 29, 2021
|
|
Frozen energy decomposition with ALMO-EDA(solv)
|
|
3
|
847
|
January 25, 2021
|
|
Specify "Unrestricted" for calculation with odd number of electrons
|
|
3
|
1478
|
January 23, 2021
|
|
wB97M-(2) calculation failed
|
|
10
|
2006
|
January 21, 2021
|
|
PURECART flag in Qchem
|
|
4
|
1891
|
January 19, 2021
|
|
SMD: Unrecognized solvent
|
|
2
|
1038
|
January 19, 2021
|
|
Problem with user-defined force field
|
|
3
|
1078
|
January 6, 2021
|
|
Manual specification of double hybrids
|
|
3
|
1281
|
January 2, 2021
|
|
wB97X-D gave different energy by QChem
|
|
3
|
1712
|
December 30, 2020
|
|
Running QM/MM via NAMD
|
|
0
|
1049
|
December 24, 2020
|
|
ESP_CHARGES in Q-Chem
|
|
5
|
1853
|
December 23, 2020
|
|
Optimization with constraint to hold atoms on a plane
|
|
3
|
1282
|
December 10, 2020
|
|
Plot both alpha and beta molecular orbitals as cube files
|
|
1
|
770
|
December 7, 2020
|
|
Webinar 43 by Felix Plasser: New Analysis Tools for Excited-State Quantum Chemistry: The libwfa Library in Q-Chem
|
|
3
|
1886
|
December 6, 2020
|
|
Orbital concepts in quantum chemistry
|
|
0
|
1273
|
December 6, 2020
|
|
Failed to check the license
|
|
2
|
1438
|
December 5, 2020
|
|
Is it valid to use MOs other than canonical HF orbitals to run EOM-CC calculations
|
|
4
|
2097
|
December 3, 2020
|
|
Webinar 46 Wormit Award Mini-Symposium by PAVEL POKHILKO and YUEZHI MAO
|
|
1
|
1176
|
December 3, 2020
|
|
Problem when zsh source qcenv.sh file
|
|
2
|
821
|
November 30, 2020
|
|
Missing output files with transmission calculation
|
|
5
|
1390
|
November 25, 2020
|
|
Compute E-field at nuclear positions
|
|
1
|
809
|
November 24, 2020
|