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Setting up emission calculation with ptSS-PCM
|
|
2
|
651
|
February 21, 2025
|
|
Setting up cluster in IQmol: host not found
|
|
2
|
361
|
February 20, 2025
|
|
Best method for large systems
|
|
9
|
1209
|
February 20, 2025
|
|
NTOs between triplet excited states
|
|
2
|
390
|
February 19, 2025
|
|
Webinar 78 by Alistair Sterling: Probing Chemical Bonds With Broken Bond Orbitals
|
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0
|
601
|
February 13, 2025
|
|
Oscillator strength formula
|
|
3
|
3610
|
February 13, 2025
|
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SCF energy gradient gives NAN values for organometallic compound
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5
|
427
|
February 11, 2025
|
|
How to set up frequency calculation with harmonic constrained potential
|
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4
|
761
|
February 7, 2025
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|
Q-Chem Fatal Error (RefCount.h)
|
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2
|
432
|
February 6, 2025
|
|
Q-Chem fatal Error FILE_MO_COEFS
|
|
2
|
422
|
February 5, 2025
|
|
ONIOM for variable QM types
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1
|
410
|
January 29, 2025
|
|
Bioluminescent Simulations
|
|
1
|
391
|
January 24, 2025
|
|
IRC error in qchem 6.2
|
|
0
|
419
|
January 23, 2025
|
|
How to use the qarchive file with IQmol
|
|
0
|
649
|
January 18, 2025
|
|
Excited state opt energy & Isotope UV-Vis spectra
|
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1
|
424
|
January 16, 2025
|
|
Error in constrained geometry optimization
|
|
1
|
547
|
January 15, 2025
|
|
Two particle density matrix from ccsd(t) calculation
|
|
7
|
1105
|
January 13, 2025
|
|
G_tensor questions - units, magnitude, $gauge_origin
|
|
3
|
505
|
January 9, 2025
|
|
Fdiff method doubt
|
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3
|
389
|
January 9, 2025
|
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Regarding Antiferromagnetically coupled states in DODFT
|
|
2
|
409
|
January 6, 2025
|
|
How to run again the stopped calculation
|
|
10
|
1589
|
January 2, 2025
|
|
Regarding FODFT
|
|
4
|
427
|
January 2, 2025
|
|
Understanding TDDFT output - transition moment and oscillator strength
|
|
2
|
1489
|
December 22, 2024
|
|
Relax PES scan in Q chem
|
|
9
|
534
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals 2
|
|
1
|
465
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals
|
|
9
|
784
|
December 17, 2024
|
|
Unexpected high value for coupling in AIFDEM calculation
|
|
7
|
471
|
December 16, 2024
|
|
ADC(2) fails with libvmm::bad_vm_state
|
|
11
|
517
|
December 13, 2024
|
|
GDM Line Search Overstep
|
|
2
|
618
|
December 13, 2024
|
|
Energy inconsistent
|
|
4
|
478
|
December 6, 2024
|