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ESP Charges from Ground and Excited States
|
|
5
|
508
|
April 25, 2025
|
|
Invalid SP error in running PIMC calculation
|
|
4
|
590
|
April 21, 2025
|
|
Force calculation on more than one state
|
|
3
|
422
|
April 16, 2025
|
|
Optimization did not converge
|
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3
|
418
|
April 16, 2025
|
|
Issue Reproducing Polarizability Curve from Q-Chem Paper
|
|
1
|
350
|
April 12, 2025
|
|
2D- Excited state Scan
|
|
1
|
362
|
April 10, 2025
|
|
Different bend frequencies for a D_{infty h} tri-atomic
|
|
5
|
365
|
April 10, 2025
|
|
Complete Basis Set Extrapolation
|
|
1
|
534
|
April 3, 2025
|
|
CASSCF optimization file read error; PES scans
|
|
4
|
415
|
March 31, 2025
|
|
wb97M-v convergence issue
|
|
3
|
684
|
March 31, 2025
|
|
Problem with tuning omega in LRC-wPBE
|
|
2
|
396
|
March 31, 2025
|
|
Q-chem error message
|
|
2
|
361
|
March 29, 2025
|
|
TSVDW forces errors
|
|
1
|
367
|
March 28, 2025
|
|
Non adiabatic coupling
|
|
1
|
329
|
March 26, 2025
|
|
Does Q-Chem Support MRSF-TDDFT?
|
|
2
|
613
|
March 25, 2025
|
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RASCI from CASSCF orbitals
|
|
1
|
391
|
March 21, 2025
|
|
What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf
|
|
2
|
599
|
March 21, 2025
|
|
Non adiabatic coupling for internal conversion rate
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|
4
|
425
|
March 21, 2025
|
|
How to interpret non adiabati coupling output
|
|
3
|
620
|
March 21, 2025
|
|
How to Save Localized Orbitals?
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3
|
665
|
March 20, 2025
|
|
Frequency calculation
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4
|
368
|
March 20, 2025
|
|
Dimer Method in Q-Chem 6.2
|
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4
|
447
|
March 20, 2025
|
|
Excited state optimisation and frequency
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|
1
|
487
|
March 19, 2025
|
|
NMR jobs with triplet ground states
|
|
7
|
812
|
March 19, 2025
|
|
Creation of wfx files
|
|
4
|
750
|
March 18, 2025
|
|
T1 optimization in solution
|
|
12
|
726
|
March 18, 2025
|
|
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
|
|
2
|
454
|
March 13, 2025
|
|
Vertical models of PES
|
|
4
|
401
|
March 12, 2025
|
|
Restart calculation using .fchk file
|
|
2
|
747
|
March 3, 2025
|
|
Dispersion correction
|
|
11
|
703
|
February 27, 2025
|