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TD-DFT and OpenMP
|
|
7
|
1396
|
June 19, 2022
|
|
Combine Spin-Flip TDDFT with Surface-Hopping
|
|
1
|
654
|
June 15, 2022
|
|
SF-TDDFT optimization job
|
|
6
|
1281
|
June 15, 2022
|
|
AFSSH-NAMD calculation between ground state and S1 - Bad Overlap
|
|
8
|
1152
|
June 8, 2022
|
|
Visualize forces from JOBTYPE = FORCE Calculation?
|
|
2
|
692
|
June 6, 2022
|
|
PCM in EOM-CCSD calculations: what does it do?
|
|
5
|
805
|
June 6, 2022
|
|
NMR calculation crashes with finer basis set
|
|
4
|
924
|
June 3, 2022
|
|
Molden input not read by Molden
|
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3
|
862
|
May 24, 2022
|
|
Thermochemistry
|
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4
|
1241
|
May 18, 2022
|
|
QM-MM QChem calculation stops without error
|
|
3
|
755
|
May 18, 2022
|
|
Inquiring about EOM-CCSD calculation of ionization from excited states
|
|
3
|
753
|
May 16, 2022
|
|
SAPT calculation memory problem
|
|
9
|
695
|
May 8, 2022
|
|
Norm of OPDM Calculation
|
|
4
|
783
|
May 3, 2022
|
|
DMRG workaround
|
|
3
|
744
|
May 2, 2022
|
|
Q-Chem fatal error
|
|
4
|
1184
|
May 2, 2022
|
|
OPLSAA andheroget t
|
|
5
|
867
|
April 28, 2022
|
|
Memory Error with Constrained Optimization
|
|
4
|
763
|
April 27, 2022
|
|
Fukui matrix formation and diagonalization
|
|
10
|
731
|
April 26, 2022
|
|
If IQmol takes long to load on a Mac
|
|
1
|
853
|
April 25, 2022
|
|
The Q-Chem + BrianQC performance…
|
|
0
|
571
|
April 24, 2022
|
|
How does QChem calculate the number of basis functions to be used per atom?
|
|
8
|
3651
|
April 22, 2022
|
|
MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
|
|
3
|
1013
|
April 20, 2022
|
|
ONIOM-Generating Big Structures
|
|
1
|
632
|
April 15, 2022
|
|
CDFT-CI crashes for charged separated states
|
|
2
|
688
|
April 13, 2022
|
|
Geometry Optimisation Problem
|
|
3
|
817
|
March 31, 2022
|
|
Error reading in TMP file 53/0 (11024)
|
|
10
|
1115
|
March 28, 2022
|
|
Using QChem via IQmol
|
|
3
|
649
|
March 28, 2022
|
|
New feature request
|
|
4
|
752
|
March 25, 2022
|
|
Frequency of TDDFT optimized structure
|
|
2
|
732
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
|
|
6
|
711
|
March 23, 2022
|