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Norm of OPDM Calculation
|
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4
|
566
|
May 3, 2022
|
|
DMRG workaround
|
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3
|
505
|
May 2, 2022
|
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Q-Chem fatal error
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4
|
862
|
May 2, 2022
|
|
OPLSAA andheroget t
|
|
5
|
699
|
April 28, 2022
|
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Memory Error with Constrained Optimization
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4
|
582
|
April 27, 2022
|
|
Fukui matrix formation and diagonalization
|
|
10
|
524
|
April 26, 2022
|
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If IQmol takes long to load on a Mac
|
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1
|
684
|
April 25, 2022
|
|
The Q-Chem + BrianQC performance…
|
|
0
|
393
|
April 24, 2022
|
|
How does QChem calculate the number of basis functions to be used per atom?
|
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8
|
2087
|
April 22, 2022
|
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MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
|
|
3
|
620
|
April 20, 2022
|
|
ONIOM-Generating Big Structures
|
|
1
|
475
|
April 15, 2022
|
|
CDFT-CI crashes for charged separated states
|
|
2
|
505
|
April 13, 2022
|
|
Geometry Optimisation Problem
|
|
3
|
535
|
March 31, 2022
|
|
Error reading in TMP file 53/0 (11024)
|
|
10
|
796
|
March 28, 2022
|
|
Using QChem via IQmol
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|
3
|
441
|
March 28, 2022
|
|
New feature request
|
|
4
|
476
|
March 25, 2022
|
|
Frequency of TDDFT optimized structure
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2
|
552
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
|
|
6
|
565
|
March 23, 2022
|
|
Q-Chem overrides number of roots to calculate in excited state AIMD
|
|
3
|
559
|
March 21, 2022
|
|
Webinar 61 by Maristella Alessio: Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets
|
|
0
|
516
|
March 18, 2022
|
|
Calculations of SOC with TDDFT and a triplet ground state
|
|
1
|
913
|
March 18, 2022
|
|
Calculation of Redox state by using CDFT
|
|
1
|
485
|
March 16, 2022
|
|
How to visualize OSLO
|
|
1
|
437
|
March 14, 2022
|
|
NBO Limits - Where are they enforced
|
|
4
|
539
|
March 9, 2022
|
|
Stability Analysis Results
|
|
12
|
1153
|
March 8, 2022
|
|
Gradient Not Converging-Imaginary Frequency
|
|
5
|
853
|
March 7, 2022
|
|
Warning with ECPs and SWIG PCM
|
|
4
|
536
|
March 6, 2022
|
|
Reset of DIIS subspace
|
|
1
|
508
|
February 25, 2022
|
|
TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
|
|
2
|
759
|
February 25, 2022
|
|
Mouse hovering feature broken in the online manual for Q-Chem
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|
1
|
476
|
February 24, 2022
|