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Q-Chem fatal error
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4
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1185
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May 2, 2022
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OPLSAA andheroget t
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5
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868
|
April 28, 2022
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Memory Error with Constrained Optimization
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4
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763
|
April 27, 2022
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Fukui matrix formation and diagonalization
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10
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732
|
April 26, 2022
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The Q-Chem + BrianQC performance…
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0
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572
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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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3662
|
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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1014
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April 20, 2022
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ONIOM-Generating Big Structures
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1
|
633
|
April 15, 2022
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CDFT-CI crashes for charged separated states
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2
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689
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April 13, 2022
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Geometry Optimisation Problem
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3
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819
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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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1117
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March 28, 2022
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Using QChem via IQmol
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3
|
650
|
March 28, 2022
|
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New feature request
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4
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754
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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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733
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
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6
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712
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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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811
|
March 21, 2022
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Calculations of SOC with TDDFT and a triplet ground state
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1
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1245
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March 18, 2022
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Calculation of Redox state by using CDFT
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1
|
694
|
March 16, 2022
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How to visualize OSLO
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1
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686
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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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754
|
March 9, 2022
|
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Stability Analysis Results
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12
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1621
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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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1437
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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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859
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March 6, 2022
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Reset of DIIS subspace
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1
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843
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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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1127
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February 25, 2022
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TDKS job with two input pulses?
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3
|
683
|
February 17, 2022
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Convergence Failure in Constrained Optimization
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7
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1258
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February 17, 2022
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ADC(2) NAC and transition dipole moments
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3
|
1010
|
February 14, 2022
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Problem in QMMM energy and gradient, when calculating fused cyclopropane
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1
|
546
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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
|
2591
|
February 8, 2022
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