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ONIOM-Generating Big Structures
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1
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908
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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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992
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April 13, 2022
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Geometry Optimisation Problem
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3
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1466
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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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1763
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March 28, 2022
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Using QChem via IQmol
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3
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982
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March 28, 2022
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New feature request
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4
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1010
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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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1023
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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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999
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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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1236
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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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1291
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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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1686
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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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952
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March 16, 2022
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How to visualize OSLO
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1
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1043
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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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1161
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March 9, 2022
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Stability Analysis Results
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12
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2656
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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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2243
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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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1254
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March 6, 2022
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Reset of DIIS subspace
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1
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1145
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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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2137
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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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1110
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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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973
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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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2150
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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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1439
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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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827
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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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3351
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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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1389
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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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1528
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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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1493
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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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891
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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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1483
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January 26, 2022
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