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Thermochemistry
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4
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1639
|
May 18, 2022
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QM-MM QChem calculation stops without error
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3
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1103
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May 18, 2022
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Inquiring about EOM-CCSD calculation of ionization from excited states
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3
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1071
|
May 16, 2022
|
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SAPT calculation memory problem
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9
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1100
|
May 8, 2022
|
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Norm of OPDM Calculation
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4
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1084
|
May 3, 2022
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|
DMRG workaround
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3
|
970
|
May 2, 2022
|
|
Q-Chem fatal error
|
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4
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1569
|
May 2, 2022
|
|
OPLSAA andheroget t
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|
5
|
1096
|
April 28, 2022
|
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Memory Error with Constrained Optimization
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4
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1036
|
April 27, 2022
|
|
Fukui matrix formation and diagonalization
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10
|
1121
|
April 26, 2022
|
|
If IQmol takes long to load on a Mac
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1
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1064
|
April 25, 2022
|
|
The Q-Chem + BrianQC performance…
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0
|
742
|
April 24, 2022
|
|
How does QChem calculate the number of basis functions to be used per atom?
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8
|
6758
|
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
|
1674
|
April 20, 2022
|
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ONIOM-Generating Big Structures
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1
|
840
|
April 15, 2022
|
|
CDFT-CI crashes for charged separated states
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2
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914
|
April 13, 2022
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Geometry Optimisation Problem
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3
|
1258
|
March 31, 2022
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Error reading in TMP file 53/0 (11024)
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10
|
1663
|
March 28, 2022
|
|
Using QChem via IQmol
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|
3
|
893
|
March 28, 2022
|
|
New feature request
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4
|
933
|
March 25, 2022
|
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Frequency of TDDFT optimized structure
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|
2
|
939
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
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6
|
920
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March 23, 2022
|
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Q-Chem overrides number of roots to calculate in excited state AIMD
|
|
3
|
1105
|
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
|
1196
|
March 18, 2022
|
|
Calculations of SOC with TDDFT and a triplet ground state
|
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1
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1565
|
March 18, 2022
|
|
Calculation of Redox state by using CDFT
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|
1
|
880
|
March 16, 2022
|
|
How to visualize OSLO
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|
1
|
951
|
March 14, 2022
|
|
NBO Limits - Where are they enforced
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4
|
1054
|
March 9, 2022
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|
Stability Analysis Results
|
|
12
|
2406
|
March 8, 2022
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Gradient Not Converging-Imaginary Frequency
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5
|
2113
|
March 7, 2022
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