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Unanswered iQmol / Q-Chem question on Matter Modeling Stack Exchange
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3
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1248
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April 22, 2021
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Insufficient temporary storage in EvlDn0
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4
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1163
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April 16, 2021
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Problem with optimal tuning for range separated functional
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2
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1062
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April 16, 2021
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Platinum complex optimization problem
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12
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1539
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April 12, 2021
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Double precision for C-DFTCI results
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1
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872
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April 8, 2021
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Questions about AIMD calculations
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2
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913
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April 7, 2021
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How to simulate L-edge XAS and XPS with EOM-CCSD
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1
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1249
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March 29, 2021
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QM/MM with point charge equal to zero problem
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2
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888
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March 29, 2021
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Spin-orbit and memory
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4
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2810
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March 21, 2021
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C-DFT-CI including localized excited state
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8
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1801
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March 19, 2021
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QM/MM optimizations with constraints and L-BFGS algorithm
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1
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1022
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March 19, 2021
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EOM-EA Frequency Analysis Stalling
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4
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1208
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March 18, 2021
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Memory Problems with ADC2 calculations
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4
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2628
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March 17, 2021
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Solvatochromism and Non-Eq PCM with TDDFT
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1
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1342
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March 17, 2021
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Spin densities from adaptive sampling SCF calculations
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5
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1249
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March 12, 2021
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Imaginary frequency
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5
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4750
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March 11, 2021
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EOM-CCSD problem with symmetry
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3
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1405
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March 6, 2021
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Calculating multiple hessians during geometry opt
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5
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1484
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March 5, 2021
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Webinar 48 by Samer Gozem: The ezSpectra Suite: An easy-to-use Toolkit for Spectroscopy Modeling
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1
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1689
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March 4, 2021
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RI-CCSD calculation crashes without any error message
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2
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928
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March 2, 2021
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What functionals does Q-Chem supprot for calculation of analytical nuclear gradients of excited stated with TDDFT or TDA?
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3
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907
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March 2, 2021
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Relativistic methods in q-chem
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2
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1054
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February 22, 2021
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Default purecart inconsistency?
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3
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1526
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February 22, 2021
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Geometry optimization of clusters with translational and rotational coordinates
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2
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1408
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February 19, 2021
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Working with FCHK files generated by Q-chem
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2
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4192
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February 15, 2021
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Symmetry and Spin-Orbit Couplings using TD-DFT: Si5H12 vs Si4GeH12
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5
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2379
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February 12, 2021
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Atomic orbital information in population analysis
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5
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2745
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February 10, 2021
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SCF Convergence issues when performing a TD-DFT calculation (DIIS_GDM algorithm) on silicon nanoclusters
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3
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2727
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February 9, 2021
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Insufficient memory for semidirect MP2
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4
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2716
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February 5, 2021
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Root-following algorithm in EOM?
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1
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903
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February 4, 2021
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