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NMR calculation crashes with finer basis set
|
|
4
|
857
|
June 3, 2022
|
|
Molden input not read by Molden
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3
|
753
|
May 24, 2022
|
|
Thermochemistry
|
|
4
|
1151
|
May 18, 2022
|
|
QM-MM QChem calculation stops without error
|
|
3
|
653
|
May 18, 2022
|
|
Inquiring about EOM-CCSD calculation of ionization from excited states
|
|
3
|
653
|
May 16, 2022
|
|
SAPT calculation memory problem
|
|
9
|
657
|
May 8, 2022
|
|
Norm of OPDM Calculation
|
|
4
|
722
|
May 3, 2022
|
|
DMRG workaround
|
|
3
|
701
|
May 2, 2022
|
|
Q-Chem fatal error
|
|
4
|
1101
|
May 2, 2022
|
|
OPLSAA andheroget t
|
|
5
|
818
|
April 28, 2022
|
|
Memory Error with Constrained Optimization
|
|
4
|
715
|
April 27, 2022
|
|
Fukui matrix formation and diagonalization
|
|
10
|
670
|
April 26, 2022
|
|
If IQmol takes long to load on a Mac
|
|
1
|
798
|
April 25, 2022
|
|
The Q-Chem + BrianQC performance…
|
|
0
|
525
|
April 24, 2022
|
|
How does QChem calculate the number of basis functions to be used per atom?
|
|
8
|
3199
|
April 22, 2022
|
|
MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
|
|
3
|
882
|
April 20, 2022
|
|
ONIOM-Generating Big Structures
|
|
1
|
584
|
April 15, 2022
|
|
CDFT-CI crashes for charged separated states
|
|
2
|
635
|
April 13, 2022
|
|
Geometry Optimisation Problem
|
|
3
|
738
|
March 31, 2022
|
|
Error reading in TMP file 53/0 (11024)
|
|
10
|
1032
|
March 28, 2022
|
|
Using QChem via IQmol
|
|
3
|
594
|
March 28, 2022
|
|
New feature request
|
|
4
|
668
|
March 25, 2022
|
|
Frequency of TDDFT optimized structure
|
|
2
|
679
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
|
|
6
|
669
|
March 23, 2022
|
|
Q-Chem overrides number of roots to calculate in excited state AIMD
|
|
3
|
728
|
March 21, 2022
|
|
Webinar 61 by Maristella Alessio: Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets
|
|
0
|
755
|
March 18, 2022
|
|
Calculations of SOC with TDDFT and a triplet ground state
|
|
1
|
1163
|
March 18, 2022
|
|
Calculation of Redox state by using CDFT
|
|
1
|
640
|
March 16, 2022
|
|
How to visualize OSLO
|
|
1
|
633
|
March 14, 2022
|
|
NBO Limits - Where are they enforced
|
|
4
|
695
|
March 9, 2022
|