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NMR calculation crashes with finer basis set
|
|
4
|
1182
|
June 3, 2022
|
|
Molden input not read by Molden
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3
|
1239
|
May 24, 2022
|
|
Thermochemistry
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4
|
1617
|
May 18, 2022
|
|
QM-MM QChem calculation stops without error
|
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3
|
1095
|
May 18, 2022
|
|
Inquiring about EOM-CCSD calculation of ionization from excited states
|
|
3
|
1060
|
May 16, 2022
|
|
SAPT calculation memory problem
|
|
9
|
1096
|
May 8, 2022
|
|
Norm of OPDM Calculation
|
|
4
|
1080
|
May 3, 2022
|
|
DMRG workaround
|
|
3
|
963
|
May 2, 2022
|
|
Q-Chem fatal error
|
|
4
|
1556
|
May 2, 2022
|
|
OPLSAA andheroget t
|
|
5
|
1086
|
April 28, 2022
|
|
Memory Error with Constrained Optimization
|
|
4
|
1033
|
April 27, 2022
|
|
Fukui matrix formation and diagonalization
|
|
10
|
1113
|
April 26, 2022
|
|
The Q-Chem + BrianQC performance…
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|
0
|
738
|
April 24, 2022
|
|
How does QChem calculate the number of basis functions to be used per atom?
|
|
8
|
6667
|
April 22, 2022
|
|
MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
|
|
3
|
1631
|
April 20, 2022
|
|
ONIOM-Generating Big Structures
|
|
1
|
835
|
April 15, 2022
|
|
CDFT-CI crashes for charged separated states
|
|
2
|
907
|
April 13, 2022
|
|
Geometry Optimisation Problem
|
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3
|
1247
|
March 31, 2022
|
|
Error reading in TMP file 53/0 (11024)
|
|
10
|
1657
|
March 28, 2022
|
|
Using QChem via IQmol
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|
3
|
884
|
March 28, 2022
|
|
New feature request
|
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4
|
921
|
March 25, 2022
|
|
Frequency of TDDFT optimized structure
|
|
2
|
932
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
|
|
6
|
914
|
March 23, 2022
|
|
Q-Chem overrides number of roots to calculate in excited state AIMD
|
|
3
|
1098
|
March 21, 2022
|
|
Calculations of SOC with TDDFT and a triplet ground state
|
|
1
|
1552
|
March 18, 2022
|
|
Calculation of Redox state by using CDFT
|
|
1
|
874
|
March 16, 2022
|
|
How to visualize OSLO
|
|
1
|
943
|
March 14, 2022
|
|
NBO Limits - Where are they enforced
|
|
4
|
1043
|
March 9, 2022
|
|
Stability Analysis Results
|
|
12
|
2380
|
March 8, 2022
|
|
Gradient Not Converging-Imaginary Frequency
|
|
5
|
2096
|
March 7, 2022
|