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Effective Fragment Potential Method
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1
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991
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May 18, 2021
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IQMOL Question: Is it possible to plot Frontier Density Surface?
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2
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826
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May 17, 2021
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Minimum-energy crossing point between the S0 and S1
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4
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1235
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May 13, 2021
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Units of derivative coupling (non-adiabatic coupling) in output
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5
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2812
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May 11, 2021
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Dummy atoms and constrained geometry optimization
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10
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2117
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May 9, 2021
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TDDFT- frequency calculation
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5
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1881
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May 3, 2021
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CIS(D) calculation memory problem
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3
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1577
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May 3, 2021
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Want to know about the OD(T) method
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7
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964
|
April 24, 2021
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QCHEM and CHARMM QM/MM
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4
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955
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April 22, 2021
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Unanswered iQmol / Q-Chem question on Matter Modeling Stack Exchange
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3
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981
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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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918
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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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807
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April 16, 2021
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Platinum complex optimization problem
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12
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1008
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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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698
|
April 8, 2021
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Questions about AIMD calculations
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2
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724
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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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1001
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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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659
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March 29, 2021
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Spin-orbit and memory
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4
|
2199
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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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1371
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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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829
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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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956
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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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2180
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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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1001
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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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918
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March 12, 2021
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Imaginary frequency
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5
|
3291
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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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1004
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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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1067
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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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1349
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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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735
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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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740
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March 2, 2021
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