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Non adiabatic coupling for internal conversion rate
|
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4
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380
|
March 21, 2025
|
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How to interpret non adiabati coupling output
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3
|
544
|
March 21, 2025
|
|
Frequency calculation
|
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4
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330
|
March 20, 2025
|
|
Dimer Method in Q-Chem 6.2
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4
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388
|
March 20, 2025
|
|
Excited state optimisation and frequency
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1
|
423
|
March 19, 2025
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NMR jobs with triplet ground states
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7
|
761
|
March 19, 2025
|
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Creation of wfx files
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4
|
667
|
March 18, 2025
|
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T1 optimization in solution
|
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12
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602
|
March 18, 2025
|
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Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
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2
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389
|
March 13, 2025
|
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Vertical models of PES
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4
|
336
|
March 12, 2025
|
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Dispersion correction
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11
|
615
|
February 27, 2025
|
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Setting up cluster in IQmol: host not found
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2
|
333
|
February 20, 2025
|
|
Best method for large systems
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9
|
946
|
February 20, 2025
|
|
NTOs between triplet excited states
|
|
2
|
345
|
February 19, 2025
|
|
Oscillator strength formula
|
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3
|
2806
|
February 13, 2025
|
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SCF energy gradient gives NAN values for organometallic compound
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5
|
390
|
February 11, 2025
|
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How to set up frequency calculation with harmonic constrained potential
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4
|
714
|
February 7, 2025
|
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Q-Chem Fatal Error (RefCount.h)
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2
|
406
|
February 6, 2025
|
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Q-Chem fatal Error FILE_MO_COEFS
|
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2
|
384
|
February 5, 2025
|
|
ONIOM for variable QM types
|
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1
|
384
|
January 29, 2025
|
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Bioluminescent Simulations
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1
|
351
|
January 24, 2025
|
|
IRC error in qchem 6.2
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0
|
383
|
January 23, 2025
|
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Excited state opt energy & Isotope UV-Vis spectra
|
|
1
|
386
|
January 16, 2025
|
|
Error in constrained geometry optimization
|
|
1
|
503
|
January 15, 2025
|
|
Two particle density matrix from ccsd(t) calculation
|
|
7
|
1004
|
January 13, 2025
|
|
G_tensor questions - units, magnitude, $gauge_origin
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3
|
466
|
January 9, 2025
|
|
Fdiff method doubt
|
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3
|
341
|
January 9, 2025
|
|
Regarding Antiferromagnetically coupled states in DODFT
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|
2
|
378
|
January 6, 2025
|
|
How to run again the stopped calculation
|
|
10
|
1470
|
January 2, 2025
|
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Regarding FODFT
|
|
4
|
409
|
January 2, 2025
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