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QM-MM QChem calculation stops without error
|
|
3
|
602
|
May 18, 2022
|
|
Inquiring about EOM-CCSD calculation of ionization from excited states
|
|
3
|
609
|
May 16, 2022
|
|
SAPT calculation memory problem
|
|
9
|
632
|
May 8, 2022
|
|
Norm of OPDM Calculation
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4
|
681
|
May 3, 2022
|
|
DMRG workaround
|
|
3
|
642
|
May 2, 2022
|
|
Q-Chem fatal error
|
|
4
|
1045
|
May 2, 2022
|
|
OPLSAA andheroget t
|
|
5
|
781
|
April 28, 2022
|
|
Memory Error with Constrained Optimization
|
|
4
|
676
|
April 27, 2022
|
|
Fukui matrix formation and diagonalization
|
|
10
|
629
|
April 26, 2022
|
|
If IQmol takes long to load on a Mac
|
|
1
|
758
|
April 25, 2022
|
|
The Q-Chem + BrianQC performance…
|
|
0
|
491
|
April 24, 2022
|
|
How does QChem calculate the number of basis functions to be used per atom?
|
|
8
|
2714
|
April 22, 2022
|
|
MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
|
|
3
|
787
|
April 20, 2022
|
|
ONIOM-Generating Big Structures
|
|
1
|
552
|
April 15, 2022
|
|
CDFT-CI crashes for charged separated states
|
|
2
|
600
|
April 13, 2022
|
|
Geometry Optimisation Problem
|
|
3
|
695
|
March 31, 2022
|
|
Error reading in TMP file 53/0 (11024)
|
|
10
|
978
|
March 28, 2022
|
|
Using QChem via IQmol
|
|
3
|
568
|
March 28, 2022
|
|
New feature request
|
|
4
|
624
|
March 25, 2022
|
|
Frequency of TDDFT optimized structure
|
|
2
|
646
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
|
|
6
|
641
|
March 23, 2022
|
|
Q-Chem overrides number of roots to calculate in excited state AIMD
|
|
3
|
682
|
March 21, 2022
|
|
Webinar 61 by Maristella Alessio: Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets
|
|
0
|
674
|
March 18, 2022
|
|
Calculations of SOC with TDDFT and a triplet ground state
|
|
1
|
1090
|
March 18, 2022
|
|
Calculation of Redox state by using CDFT
|
|
1
|
615
|
March 16, 2022
|
|
How to visualize OSLO
|
|
1
|
593
|
March 14, 2022
|
|
NBO Limits - Where are they enforced
|
|
4
|
660
|
March 9, 2022
|
|
Stability Analysis Results
|
|
12
|
1384
|
March 8, 2022
|
|
Gradient Not Converging-Imaginary Frequency
|
|
5
|
1120
|
March 7, 2022
|
|
Warning with ECPs and SWIG PCM
|
|
4
|
720
|
March 6, 2022
|