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QM/MM optimizations with constraints and L-BFGS algorithm
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1
|
905
|
March 19, 2021
|
|
EOM-EA Frequency Analysis Stalling
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4
|
1025
|
March 18, 2021
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Memory Problems with ADC2 calculations
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4
|
2338
|
March 17, 2021
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Solvatochromism and Non-Eq PCM with TDDFT
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1
|
1077
|
March 17, 2021
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Spin densities from adaptive sampling SCF calculations
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5
|
1050
|
March 12, 2021
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|
Imaginary frequency
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5
|
3587
|
March 11, 2021
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EOM-CCSD problem with symmetry
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3
|
1136
|
March 6, 2021
|
|
Calculating multiple hessians during geometry opt
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5
|
1205
|
March 5, 2021
|
|
RI-CCSD calculation crashes without any error message
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2
|
779
|
March 2, 2021
|
|
What functionals does Q-Chem supprot for calculation of analytical nuclear gradients of excited stated with TDDFT or TDA?
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3
|
777
|
March 2, 2021
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|
Relativistic methods in q-chem
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|
2
|
878
|
February 22, 2021
|
|
Default purecart inconsistency?
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3
|
1302
|
February 22, 2021
|
|
Working with FCHK files generated by Q-chem
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|
2
|
2798
|
February 15, 2021
|
|
Symmetry and Spin-Orbit Couplings using TD-DFT: Si5H12 vs Si4GeH12
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|
5
|
2071
|
February 12, 2021
|
|
Atomic orbital information in population analysis
|
|
5
|
1982
|
February 10, 2021
|
|
SCF Convergence issues when performing a TD-DFT calculation (DIIS_GDM algorithm) on silicon nanoclusters
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|
3
|
2477
|
February 9, 2021
|
|
Insufficient memory for semidirect MP2
|
|
4
|
2447
|
February 5, 2021
|
|
Root-following algorithm in EOM?
|
|
1
|
766
|
February 4, 2021
|
|
How are densities (and spin densities) plotted in EOM calculations?
|
|
3
|
1166
|
February 4, 2021
|
|
Understanding excited states degeneracies in TD-DFT calculations
|
|
3
|
1978
|
January 29, 2021
|
|
Frozen energy decomposition with ALMO-EDA(solv)
|
|
3
|
853
|
January 25, 2021
|
|
Specify "Unrestricted" for calculation with odd number of electrons
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3
|
1487
|
January 23, 2021
|
|
wB97M-(2) calculation failed
|
|
10
|
2020
|
January 21, 2021
|
|
PURECART flag in Qchem
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|
4
|
1895
|
January 19, 2021
|
|
SMD: Unrecognized solvent
|
|
2
|
1041
|
January 19, 2021
|
|
Problem with user-defined force field
|
|
3
|
1082
|
January 6, 2021
|
|
Manual specification of double hybrids
|
|
3
|
1285
|
January 2, 2021
|
|
wB97X-D gave different energy by QChem
|
|
3
|
1731
|
December 30, 2020
|
|
ESP_CHARGES in Q-Chem
|
|
5
|
1858
|
December 23, 2020
|
|
Plot both alpha and beta molecular orbitals as cube files
|
|
1
|
777
|
December 7, 2020
|