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Memory Error with Constrained Optimization
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4
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1164
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April 27, 2022
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Fukui matrix formation and diagonalization
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10
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1385
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April 26, 2022
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If IQmol takes long to load on a Mac
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1
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1198
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April 25, 2022
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The Q-Chem + BrianQC performance…
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0
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829
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April 24, 2022
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How does QChem calculate the number of basis functions to be used per atom?
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8
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7781
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April 22, 2022
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MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
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3
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2083
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April 20, 2022
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ONIOM-Generating Big Structures
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1
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945
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April 15, 2022
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CDFT-CI crashes for charged separated states
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2
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1045
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April 13, 2022
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Geometry Optimisation Problem
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3
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1532
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March 31, 2022
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Error reading in TMP file 53/0 (11024)
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10
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1911
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March 28, 2022
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Using QChem via IQmol
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3
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1029
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March 28, 2022
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New feature request
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4
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1065
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March 25, 2022
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Frequency of TDDFT optimized structure
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2
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1088
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March 24, 2022
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Documentation for NEWTON_CG and Newton_MINRES
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6
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1052
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March 23, 2022
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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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1318
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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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1345
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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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1740
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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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1010
|
March 16, 2022
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How to visualize OSLO
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1
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1080
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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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1217
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March 9, 2022
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Stability Analysis Results
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12
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2767
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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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2302
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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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1331
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March 6, 2022
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Reset of DIIS subspace
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1
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1196
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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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2234
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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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1159
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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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1027
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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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2299
|
February 17, 2022
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ADC(2) NAC and transition dipole moments
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3
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1511
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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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872
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February 14, 2022
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