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BSSE error input file
|
|
3
|
220
|
April 29, 2025
|
|
ESP Charges from Ground and Excited States
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5
|
262
|
April 25, 2025
|
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Invalid SP error in running PIMC calculation
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4
|
410
|
April 21, 2025
|
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Force calculation on more than one state
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3
|
231
|
April 16, 2025
|
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Optimization did not converge
|
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3
|
241
|
April 16, 2025
|
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Pump-probe NEXAFS (TR-XAS)
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3
|
226
|
April 14, 2025
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Issue Reproducing Polarizability Curve from Q-Chem Paper
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1
|
217
|
April 12, 2025
|
|
2D- Excited state Scan
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1
|
207
|
April 10, 2025
|
|
Different bend frequencies for a D_{infty h} tri-atomic
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5
|
204
|
April 10, 2025
|
|
Complete Basis Set Extrapolation
|
|
1
|
378
|
April 3, 2025
|
|
CASSCF optimization file read error; PES scans
|
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4
|
233
|
March 31, 2025
|
|
wb97M-v convergence issue
|
|
3
|
426
|
March 31, 2025
|
|
Problem with tuning omega in LRC-wPBE
|
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2
|
229
|
March 31, 2025
|
|
Q-chem error message
|
|
2
|
199
|
March 29, 2025
|
|
TSVDW forces errors
|
|
1
|
191
|
March 28, 2025
|
|
Non adiabatic coupling
|
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1
|
199
|
March 26, 2025
|
|
Does Q-Chem Support MRSF-TDDFT?
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2
|
305
|
March 25, 2025
|
|
RASCI from CASSCF orbitals
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1
|
216
|
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
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346
|
March 21, 2025
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Non adiabatic coupling for internal conversion rate
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4
|
250
|
March 21, 2025
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How to interpret non adiabati coupling output
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3
|
344
|
March 21, 2025
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Frequency calculation
|
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4
|
216
|
March 20, 2025
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Dimer Method in Q-Chem 6.2
|
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4
|
247
|
March 20, 2025
|
|
Excited state optimisation and frequency
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1
|
238
|
March 19, 2025
|
|
NMR jobs with triplet ground states
|
|
7
|
641
|
March 19, 2025
|
|
Creation of wfx files
|
|
4
|
342
|
March 18, 2025
|
|
T1 optimization in solution
|
|
12
|
392
|
March 18, 2025
|
|
Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
|
|
2
|
271
|
March 13, 2025
|
|
Vertical models of PES
|
|
4
|
212
|
March 12, 2025
|
|
Dispersion correction
|
|
11
|
327
|
February 27, 2025
|