|
ESP Charges from Ground and Excited States
|
|
5
|
509
|
April 25, 2025
|
|
Invalid SP error in running PIMC calculation
|
|
4
|
591
|
April 21, 2025
|
|
Force calculation on more than one state
|
|
3
|
423
|
April 16, 2025
|
|
Optimization did not converge
|
|
3
|
418
|
April 16, 2025
|
|
Issue Reproducing Polarizability Curve from Q-Chem Paper
|
|
1
|
351
|
April 12, 2025
|
|
2D- Excited state Scan
|
|
1
|
363
|
April 10, 2025
|
|
Different bend frequencies for a D_{infty h} tri-atomic
|
|
5
|
366
|
April 10, 2025
|
|
Complete Basis Set Extrapolation
|
|
1
|
535
|
April 3, 2025
|
|
CASSCF optimization file read error; PES scans
|
|
4
|
416
|
March 31, 2025
|
|
wb97M-v convergence issue
|
|
3
|
685
|
March 31, 2025
|
|
Problem with tuning omega in LRC-wPBE
|
|
2
|
397
|
March 31, 2025
|
|
Q-chem error message
|
|
2
|
362
|
March 29, 2025
|
|
TSVDW forces errors
|
|
1
|
367
|
March 28, 2025
|
|
Non adiabatic coupling
|
|
1
|
330
|
March 26, 2025
|
|
Does Q-Chem Support MRSF-TDDFT?
|
|
2
|
614
|
March 25, 2025
|
|
RASCI from CASSCF orbitals
|
|
1
|
392
|
March 21, 2025
|
|
What is the difference between DC coupling with ETF , cis force matrix element and cis derivative coupling without etf
|
|
2
|
600
|
March 21, 2025
|
|
Non adiabatic coupling for internal conversion rate
|
|
4
|
427
|
March 21, 2025
|
|
How to interpret non adiabati coupling output
|
|
3
|
621
|
March 21, 2025
|
|
How to Save Localized Orbitals?
|
|
3
|
665
|
March 20, 2025
|
|
Frequency calculation
|
|
4
|
369
|
March 20, 2025
|
|
Dimer Method in Q-Chem 6.2
|
|
4
|
448
|
March 20, 2025
|
|
Excited state optimisation and frequency
|
|
1
|
488
|
March 19, 2025
|
|
NMR jobs with triplet ground states
|
|
7
|
813
|
March 19, 2025
|
|
Creation of wfx files
|
|
4
|
751
|
March 18, 2025
|
|
T1 optimization in solution
|
|
12
|
727
|
March 18, 2025
|
|
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
|
|
2
|
455
|
March 13, 2025
|
|
Vertical models of PES
|
|
4
|
402
|
March 12, 2025
|
|
Restart calculation using .fchk file
|
|
2
|
747
|
March 3, 2025
|
|
Dispersion correction
|
|
11
|
704
|
February 27, 2025
|