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Visualize forces from JOBTYPE = FORCE Calculation?
|
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2
|
758
|
June 6, 2022
|
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PCM in EOM-CCSD calculations: what does it do?
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5
|
908
|
June 6, 2022
|
|
NMR calculation crashes with finer basis set
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4
|
996
|
June 3, 2022
|
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Molden input not read by Molden
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3
|
980
|
May 24, 2022
|
|
Thermochemistry
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4
|
1367
|
May 18, 2022
|
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QM-MM QChem calculation stops without error
|
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3
|
859
|
May 18, 2022
|
|
Inquiring about EOM-CCSD calculation of ionization from excited states
|
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3
|
843
|
May 16, 2022
|
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SAPT calculation memory problem
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9
|
752
|
May 8, 2022
|
|
Norm of OPDM Calculation
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4
|
875
|
May 3, 2022
|
|
DMRG workaround
|
|
3
|
794
|
May 2, 2022
|
|
Q-Chem fatal error
|
|
4
|
1279
|
May 2, 2022
|
|
OPLSAA andheroget t
|
|
5
|
921
|
April 28, 2022
|
|
Memory Error with Constrained Optimization
|
|
4
|
831
|
April 27, 2022
|
|
Fukui matrix formation and diagonalization
|
|
10
|
812
|
April 26, 2022
|
|
The Q-Chem + BrianQC performance…
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|
0
|
625
|
April 24, 2022
|
|
How does QChem calculate the number of basis functions to be used per atom?
|
|
8
|
4933
|
April 22, 2022
|
|
MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
|
|
3
|
1144
|
April 20, 2022
|
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ONIOM-Generating Big Structures
|
|
1
|
683
|
April 15, 2022
|
|
CDFT-CI crashes for charged separated states
|
|
2
|
762
|
April 13, 2022
|
|
Geometry Optimisation Problem
|
|
3
|
948
|
March 31, 2022
|
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Error reading in TMP file 53/0 (11024)
|
|
10
|
1209
|
March 28, 2022
|
|
Using QChem via IQmol
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|
3
|
707
|
March 28, 2022
|
|
New feature request
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4
|
799
|
March 25, 2022
|
|
Frequency of TDDFT optimized structure
|
|
2
|
796
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
|
|
6
|
755
|
March 23, 2022
|
|
Q-Chem overrides number of roots to calculate in excited state AIMD
|
|
3
|
906
|
March 21, 2022
|
|
Calculations of SOC with TDDFT and a triplet ground state
|
|
1
|
1339
|
March 18, 2022
|
|
Calculation of Redox state by using CDFT
|
|
1
|
768
|
March 16, 2022
|
|
How to visualize OSLO
|
|
1
|
738
|
March 14, 2022
|
|
NBO Limits - Where are they enforced
|
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4
|
836
|
March 9, 2022
|