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Q-Chem fatal error
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|
4
|
1287
|
May 2, 2022
|
|
OPLSAA andheroget t
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5
|
926
|
April 28, 2022
|
|
Memory Error with Constrained Optimization
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4
|
837
|
April 27, 2022
|
|
Fukui matrix formation and diagonalization
|
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10
|
824
|
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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927
|
April 25, 2022
|
|
The Q-Chem + BrianQC performance…
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0
|
630
|
April 24, 2022
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|
How does QChem calculate the number of basis functions to be used per atom?
|
|
8
|
5034
|
April 22, 2022
|
|
MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
|
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3
|
1163
|
April 20, 2022
|
|
ONIOM-Generating Big Structures
|
|
1
|
695
|
April 15, 2022
|
|
CDFT-CI crashes for charged separated states
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2
|
772
|
April 13, 2022
|
|
Geometry Optimisation Problem
|
|
3
|
954
|
March 31, 2022
|
|
Error reading in TMP file 53/0 (11024)
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|
10
|
1222
|
March 28, 2022
|
|
Using QChem via IQmol
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|
3
|
711
|
March 28, 2022
|
|
New feature request
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4
|
804
|
March 25, 2022
|
|
Frequency of TDDFT optimized structure
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|
2
|
801
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
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6
|
760
|
March 23, 2022
|
|
Q-Chem overrides number of roots to calculate in excited state AIMD
|
|
3
|
918
|
March 21, 2022
|
|
Webinar 61 by Maristella Alessio: Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets
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0
|
1027
|
March 18, 2022
|
|
Calculations of SOC with TDDFT and a triplet ground state
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1
|
1351
|
March 18, 2022
|
|
Calculation of Redox state by using CDFT
|
|
1
|
772
|
March 16, 2022
|
|
How to visualize OSLO
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|
1
|
742
|
March 14, 2022
|
|
NBO Limits - Where are they enforced
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4
|
849
|
March 9, 2022
|
|
Stability Analysis Results
|
|
12
|
1797
|
March 8, 2022
|
|
Gradient Not Converging-Imaginary Frequency
|
|
5
|
1668
|
March 7, 2022
|
|
Warning with ECPs and SWIG PCM
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4
|
935
|
March 6, 2022
|
|
Reset of DIIS subspace
|
|
1
|
932
|
February 25, 2022
|
|
TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
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2
|
1327
|
February 25, 2022
|
|
Mouse hovering feature broken in the online manual for Q-Chem
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1
|
890
|
February 24, 2022
|
|
TDKS job with two input pulses?
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|
3
|
740
|
February 17, 2022
|
|
Convergence Failure in Constrained Optimization
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|
7
|
1451
|
February 17, 2022
|