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Calculating multiple hessians during geometry opt
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|
5
|
624
|
March 5, 2021
|
|
Webinar 48 by Samer Gozem: The ezSpectra Suite: An easy-to-use Toolkit for Spectroscopy Modeling
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1
|
741
|
March 4, 2021
|
|
RI-CCSD calculation crashes without any error message
|
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2
|
511
|
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
|
532
|
March 2, 2021
|
|
Relativistic methods in q-chem
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2
|
512
|
February 22, 2021
|
|
Default purecart inconsistency?
|
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3
|
633
|
February 22, 2021
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|
Geometry optimization of clusters with translational and rotational coordinates
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2
|
704
|
February 19, 2021
|
|
Working with FCHK files generated by Q-chem
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|
2
|
1582
|
February 15, 2021
|
|
Symmetry and Spin-Orbit Couplings using TD-DFT: Si5H12 vs Si4GeH12
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5
|
1130
|
February 12, 2021
|
|
Atomic orbital information in population analysis
|
|
5
|
1037
|
February 10, 2021
|
|
SCF Convergence issues when performing a TD-DFT calculation (DIIS_GDM algorithm) on silicon nanoclusters
|
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3
|
1714
|
February 9, 2021
|
|
Insufficient memory for semidirect MP2
|
|
4
|
1684
|
February 5, 2021
|
|
Root-following algorithm in EOM?
|
|
1
|
532
|
February 4, 2021
|
|
How are densities (and spin densities) plotted in EOM calculations?
|
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3
|
840
|
February 4, 2021
|
|
Understanding excited states degeneracies in TD-DFT calculations
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3
|
1513
|
January 29, 2021
|
|
Frozen energy decomposition with ALMO-EDA(solv)
|
|
3
|
491
|
January 25, 2021
|
|
Specify "Unrestricted" for calculation with odd number of electrons
|
|
3
|
840
|
January 23, 2021
|
|
wB97M-(2) calculation failed
|
|
10
|
1288
|
January 21, 2021
|
|
PURECART flag in Qchem
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|
4
|
1074
|
January 19, 2021
|
|
SMD: Unrecognized solvent
|
|
2
|
668
|
January 19, 2021
|
|
Problem with user-defined force field
|
|
3
|
689
|
January 6, 2021
|
|
Manual specification of double hybrids
|
|
3
|
891
|
January 2, 2021
|
|
wB97X-D gave different energy by QChem
|
|
3
|
1042
|
December 30, 2020
|
|
Running QM/MM via NAMD
|
|
0
|
666
|
December 24, 2020
|
|
ESP_CHARGES in Q-Chem
|
|
5
|
1146
|
December 23, 2020
|
|
Optimization with constraint to hold atoms on a plane
|
|
3
|
684
|
December 10, 2020
|
|
Plot both alpha and beta molecular orbitals as cube files
|
|
1
|
509
|
December 7, 2020
|
|
Webinar 43 by Felix Plasser: New Analysis Tools for Excited-State Quantum Chemistry: The libwfa Library in Q-Chem
|
|
3
|
1014
|
December 6, 2020
|
|
Orbital concepts in quantum chemistry
|
|
0
|
695
|
December 6, 2020
|
|
Failed to check the license
|
|
2
|
969
|
December 5, 2020
|