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Fchk format options
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|
3
|
1395
|
September 24, 2021
|
|
Regarding Maximum Overlap Method (MOM)
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|
1
|
527
|
September 17, 2021
|
|
Strange excitation energies from ADC(3)
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|
0
|
483
|
September 13, 2021
|
|
Parallel execution of ADC(3)
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|
2
|
630
|
September 13, 2021
|
|
Calculating electronic preparation energy using ALMO-EDA
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2
|
611
|
September 9, 2021
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Segmetation fault error with state_analysis
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3
|
1237
|
September 9, 2021
|
|
Help with CDFT-CI
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|
4
|
589
|
September 7, 2021
|
|
EOM-CC-SF natural transition orbitals
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|
2
|
958
|
September 7, 2021
|
|
Optimization of Palladium complex using CPCM model
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|
2
|
564
|
September 6, 2021
|
|
Imaginary frequency in CPCM solvent
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|
19
|
1333
|
August 16, 2021
|
|
Geometry optimisation with constraints
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|
7
|
1338
|
August 13, 2021
|
|
QCT MD example calculations fail
|
|
2
|
722
|
August 13, 2021
|
|
M1 transition moments
|
|
4
|
596
|
August 13, 2021
|
|
Adding multipole field in calculations with PCM solvents
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|
1
|
420
|
July 28, 2021
|
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Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
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4
|
531
|
July 28, 2021
|
|
IQmol Hydrogen Visibility
|
|
2
|
364
|
July 26, 2021
|
|
PES scan with spin change
|
|
2
|
804
|
July 19, 2021
|
|
Running an interrupted job
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|
2
|
527
|
July 17, 2021
|
|
Addition of an electric field without point charges
|
|
1
|
968
|
July 17, 2021
|
|
Printing grid information for DFT jobs
|
|
4
|
825
|
July 8, 2021
|
|
FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
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|
5
|
846
|
July 7, 2021
|
|
Allocating memory in Windows
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4
|
610
|
July 7, 2021
|
|
Q-Chem fetal error (srVWN)
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|
4
|
625
|
July 6, 2021
|
|
Print symmetry labels for MOs
|
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5
|
631
|
June 30, 2021
|
|
EFP-PCM hugely overestimating excitation energies
|
|
3
|
552
|
June 29, 2021
|
|
Negative frequency
|
|
13
|
2365
|
June 26, 2021
|
|
Default PCM during a TDDFT/PCM calcualtion
|
|
6
|
653
|
June 25, 2021
|
|
ADC(2) calculation does not run with auxiliary basis
|
|
10
|
1319
|
June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
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|
7
|
1032
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
|
|
1
|
516
|
June 24, 2021
|