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2D- Excited state Scan
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1
|
528
|
April 10, 2025
|
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Different bend frequencies for a D_{infty h} tri-atomic
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5
|
494
|
April 10, 2025
|
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Complete Basis Set Extrapolation
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1
|
667
|
April 3, 2025
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CASSCF optimization file read error; PES scans
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4
|
553
|
March 31, 2025
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wb97M-v convergence issue
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3
|
917
|
March 31, 2025
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Problem with tuning omega in LRC-wPBE
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2
|
552
|
March 31, 2025
|
|
Q-chem error message
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2
|
492
|
March 29, 2025
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TSVDW forces errors
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1
|
504
|
March 28, 2025
|
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Non adiabatic coupling
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1
|
435
|
March 26, 2025
|
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Does Q-Chem Support MRSF-TDDFT?
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2
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1317
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March 25, 2025
|
|
RASCI from CASSCF orbitals
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1
|
512
|
March 21, 2025
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What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf
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2
|
786
|
March 21, 2025
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Non adiabatic coupling for internal conversion rate
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|
4
|
622
|
March 21, 2025
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How to interpret non adiabati coupling output
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3
|
826
|
March 21, 2025
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|
Frequency calculation
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4
|
529
|
March 20, 2025
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Dimer Method in Q-Chem 6.2
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4
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606
|
March 20, 2025
|
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Excited state optimisation and frequency
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1
|
752
|
March 19, 2025
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NMR jobs with triplet ground states
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7
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1090
|
March 19, 2025
|
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Creation of wfx files
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4
|
1020
|
March 18, 2025
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T1 optimization in solution
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12
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1131
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March 18, 2025
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|
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
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2
|
605
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March 13, 2025
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Vertical models of PES
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4
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571
|
March 12, 2025
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Dispersion correction
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11
|
1133
|
February 27, 2025
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Setting up cluster in IQmol: host not found
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2
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482
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February 20, 2025
|
|
Best method for large systems
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9
|
2770
|
February 20, 2025
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NTOs between triplet excited states
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2
|
638
|
February 19, 2025
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Oscillator strength formula
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3
|
7212
|
February 13, 2025
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|
SCF energy gradient gives NAN values for organometallic compound
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5
|
614
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February 11, 2025
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How to set up frequency calculation with harmonic constrained potential
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4
|
937
|
February 7, 2025
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Q-Chem Fatal Error (RefCount.h)
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2
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555
|
February 6, 2025
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