|
How to get NTO pictures or plots of molecules
|
|
1
|
112
|
May 18, 2025
|
|
Restart crashed SCF calculation
|
|
3
|
127
|
May 16, 2025
|
|
How to use ccsd to get analytical polarizability
|
|
3
|
173
|
May 14, 2025
|
|
Simulating spectra with implicit solvent models
|
|
1
|
125
|
May 13, 2025
|
|
Error in SCF convergance
|
|
1
|
115
|
May 11, 2025
|
|
Ask for temeparture command
|
|
1
|
115
|
May 11, 2025
|
|
Mixed basis give me this error code
|
|
1
|
138
|
May 10, 2025
|
|
CCSD(T) Harmonic and Anharmonic Frequencies
|
|
1
|
165
|
May 8, 2025
|
|
Issue Submitting Job to Q-Chem Server via IQmol
|
|
4
|
147
|
May 5, 2025
|
|
B3LYP+XDM and RI problem
|
|
2
|
137
|
May 4, 2025
|
|
TMI of strongly coupled excited states
|
|
1
|
123
|
May 3, 2025
|
|
Using EFP to model Water/Ionic Liquid mixture
|
|
0
|
136
|
May 1, 2025
|
|
Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
|
|
0
|
151
|
May 1, 2025
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
9
|
2417
|
April 30, 2025
|
|
Freezeing molecular structure in MM calculations
|
|
1
|
138
|
April 30, 2025
|
|
Ab Initio molecular dynamics with fixed QM potential
|
|
1
|
133
|
April 29, 2025
|
|
BSSE error input file
|
|
3
|
168
|
April 29, 2025
|
|
ESP Charges from Ground and Excited States
|
|
5
|
171
|
April 25, 2025
|
|
Invalid SP error in running PIMC calculation
|
|
4
|
343
|
April 21, 2025
|
|
Force calculation on more than one state
|
|
3
|
171
|
April 16, 2025
|
|
Optimization did not converge
|
|
3
|
173
|
April 16, 2025
|
|
Pump-probe NEXAFS (TR-XAS)
|
|
3
|
164
|
April 14, 2025
|
|
Issue Reproducing Polarizability Curve from Q-Chem Paper
|
|
1
|
160
|
April 12, 2025
|
|
2D- Excited state Scan
|
|
1
|
149
|
April 10, 2025
|
|
Different bend frequencies for a D_{infty h} tri-atomic
|
|
5
|
151
|
April 10, 2025
|
|
Complete Basis Set Extrapolation
|
|
1
|
333
|
April 3, 2025
|
|
CASSCF optimization file read error; PES scans
|
|
4
|
175
|
March 31, 2025
|
|
wb97M-v convergence issue
|
|
3
|
368
|
March 31, 2025
|
|
Problem with tuning omega in LRC-wPBE
|
|
2
|
179
|
March 31, 2025
|
|
Q-chem error message
|
|
2
|
161
|
March 29, 2025
|