|
Restart crashed SCF calculation
|
|
3
|
211
|
May 16, 2025
|
|
How to use ccsd to get analytical polarizability
|
|
3
|
304
|
May 14, 2025
|
|
Simulating spectra with implicit solvent models
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|
1
|
184
|
May 13, 2025
|
|
Error in SCF convergance
|
|
1
|
181
|
May 11, 2025
|
|
Ask for temeparture command
|
|
1
|
200
|
May 11, 2025
|
|
Mixed basis give me this error code
|
|
1
|
245
|
May 10, 2025
|
|
CCSD(T) Harmonic and Anharmonic Frequencies
|
|
1
|
252
|
May 8, 2025
|
|
Issue Submitting Job to Q-Chem Server via IQmol
|
|
4
|
250
|
May 5, 2025
|
|
TMI of strongly coupled excited states
|
|
1
|
175
|
May 3, 2025
|
|
Using EFP to model Water/Ionic Liquid mixture
|
|
0
|
202
|
May 1, 2025
|
|
Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
|
|
0
|
226
|
May 1, 2025
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
9
|
2633
|
April 30, 2025
|
|
Freezeing molecular structure in MM calculations
|
|
1
|
215
|
April 30, 2025
|
|
Ab Initio molecular dynamics with fixed QM potential
|
|
1
|
198
|
April 29, 2025
|
|
BSSE error input file
|
|
3
|
232
|
April 29, 2025
|
|
ESP Charges from Ground and Excited States
|
|
5
|
288
|
April 25, 2025
|
|
Invalid SP error in running PIMC calculation
|
|
4
|
419
|
April 21, 2025
|
|
Force calculation on more than one state
|
|
3
|
240
|
April 16, 2025
|
|
Optimization did not converge
|
|
3
|
256
|
April 16, 2025
|
|
Issue Reproducing Polarizability Curve from Q-Chem Paper
|
|
1
|
227
|
April 12, 2025
|
|
2D- Excited state Scan
|
|
1
|
222
|
April 10, 2025
|
|
Different bend frequencies for a D_{infty h} tri-atomic
|
|
5
|
216
|
April 10, 2025
|
|
Complete Basis Set Extrapolation
|
|
1
|
391
|
April 3, 2025
|
|
CASSCF optimization file read error; PES scans
|
|
4
|
245
|
March 31, 2025
|
|
wb97M-v convergence issue
|
|
3
|
438
|
March 31, 2025
|
|
Problem with tuning omega in LRC-wPBE
|
|
2
|
239
|
March 31, 2025
|
|
Q-chem error message
|
|
2
|
213
|
March 29, 2025
|
|
TSVDW forces errors
|
|
1
|
203
|
March 28, 2025
|
|
Non adiabatic coupling
|
|
1
|
209
|
March 26, 2025
|
|
Does Q-Chem Support MRSF-TDDFT?
|
|
2
|
328
|
March 25, 2025
|