|
Relativistic methods in q-chem
|
|
2
|
82
|
February 22, 2021
|
|
Default purecart inconsistency?
|
|
3
|
94
|
February 22, 2021
|
|
Working with FCHK files generated by Q-chem
|
|
2
|
94
|
February 15, 2021
|
|
Symmetry and Spin-Orbit Couplings using TD-DFT: Si5H12 vs Si4GeH12
|
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5
|
153
|
February 12, 2021
|
|
EOM-CCSD Natural Transition Orbitals
|
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3
|
82
|
February 12, 2021
|
|
Atomic orbital information in population analysis
|
|
5
|
116
|
February 10, 2021
|
|
SCF Convergence issues when performing a TD-DFT calculation (DIIS_GDM algorithm) on silicon nanoclusters
|
|
3
|
119
|
February 9, 2021
|
|
Insufficient memory for semidirect MP2
|
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4
|
117
|
February 5, 2021
|
|
Root-following algorithm in EOM?
|
|
1
|
76
|
February 4, 2021
|
|
How are densities (and spin densities) plotted in EOM calculations?
|
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3
|
131
|
February 4, 2021
|
|
Understanding excited states degeneracies in TD-DFT calculations
|
|
3
|
157
|
January 29, 2021
|
|
Frozen energy decomposition with ALMO-EDA(solv)
|
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3
|
83
|
January 25, 2021
|
|
Specify "Unrestricted" for calculation with odd number of electrons
|
|
3
|
92
|
January 23, 2021
|
|
wB97M-(2) calculation failed
|
|
10
|
142
|
January 21, 2021
|
|
PURECART flag in Qchem
|
|
4
|
95
|
January 19, 2021
|
|
SMD: Unrecognized solvent
|
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2
|
60
|
January 19, 2021
|
|
Problem with user-defined force field
|
|
3
|
106
|
January 6, 2021
|
|
Manual specification of double hybrids
|
|
3
|
117
|
January 2, 2021
|
|
wB97X-D gave different energy by QChem
|
|
3
|
147
|
December 30, 2020
|
|
Geometry optimization with constrained DFT
|
|
13
|
246
|
December 24, 2020
|
|
ESP_CHARGES in Q-Chem
|
|
5
|
133
|
December 23, 2020
|
|
OPLSAA andheroget t
|
|
1
|
79
|
December 17, 2020
|
|
Plot both alpha and beta molecular orbitals as cube files
|
|
1
|
87
|
December 7, 2020
|
|
Failed to check the license
|
|
2
|
81
|
December 5, 2020
|
|
Is it valid to use MOs other than canonical HF orbitals to run EOM-CC calculations
|
|
4
|
257
|
December 3, 2020
|
|
Problem when zsh source qcenv.sh file
|
|
2
|
102
|
November 30, 2020
|
|
Symmetry of EOM-EE(EA)-CCSD
|
|
1
|
92
|
November 30, 2020
|
|
Missing output files with transmission calculation
|
|
5
|
111
|
November 25, 2020
|
|
Compute E-field at nuclear positions
|
|
1
|
119
|
November 24, 2020
|
|
Ssh connection from IQmol on Mac
|
|
5
|
129
|
November 19, 2020
|
