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Q-Chem overrides number of roots to calculate in excited state AIMD
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3
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810
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March 21, 2022
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Webinar 61 by Maristella Alessio: Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets
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0
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825
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March 18, 2022
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Calculations of SOC with TDDFT and a triplet ground state
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1
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1244
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March 18, 2022
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Calculation of Redox state by using CDFT
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1
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693
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March 16, 2022
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How to visualize OSLO
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1
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685
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March 14, 2022
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NBO Limits - Where are they enforced
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4
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753
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March 9, 2022
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Stability Analysis Results
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12
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1620
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March 8, 2022
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Gradient Not Converging-Imaginary Frequency
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5
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1435
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March 7, 2022
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Warning with ECPs and SWIG PCM
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4
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857
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March 6, 2022
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Reset of DIIS subspace
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1
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842
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February 25, 2022
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TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
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2
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1126
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February 25, 2022
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Mouse hovering feature broken in the online manual for Q-Chem
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1
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703
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February 24, 2022
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TDKS job with two input pulses?
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3
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682
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February 17, 2022
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Convergence Failure in Constrained Optimization
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7
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1257
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February 17, 2022
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ADC(2) NAC and transition dipole moments
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3
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1009
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February 14, 2022
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Problem in QMMM energy and gradient, when calculating fused cyclopropane
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1
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545
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February 14, 2022
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FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
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7
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2590
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February 8, 2022
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Bonded ALMO-EDA jobs failing at last step
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3
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1021
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February 6, 2022
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I wander and lost around EOM calculation
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3
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1110
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February 6, 2022
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Why was GPU not used for this calculation?
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4
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1007
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January 31, 2022
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Outputs for examples are missing
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2
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645
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January 31, 2022
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Webinar 60 by Diptarka Hait: Orbital Optimized Density Functional Theory for Electronic Excited States
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0
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909
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January 26, 2022
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AIFDEM calculations
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4
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627
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January 26, 2022
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Coupling for electron transfer (two monoatomic ions)
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3
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669
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January 25, 2022
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AIFDEM triplet state
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6
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1042
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January 22, 2022
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Gradient and Hessian printing on S0
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2
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859
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January 20, 2022
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Non-adiabatic coupling calculation
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1
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1090
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January 19, 2022
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Silent installation
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1
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601
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January 17, 2022
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Print gradient information in SP
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1
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869
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January 15, 2022
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MECI energy convergence
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2
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885
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January 13, 2022
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