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Getting whole set of OPDMs and Dyson orbitals
|
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2
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145
|
May 23, 2025
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How to generate NTO cube files for EOM-EE calculations?
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4
|
770
|
May 18, 2025
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How to get NTO pictures or plots of molecules
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1
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123
|
May 18, 2025
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Restart crashed SCF calculation
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3
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140
|
May 16, 2025
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How to use ccsd to get analytical polarizability
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3
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191
|
May 14, 2025
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Simulating spectra with implicit solvent models
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1
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137
|
May 13, 2025
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Error in SCF convergance
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1
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123
|
May 11, 2025
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Ask for temeparture command
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1
|
134
|
May 11, 2025
|
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Mixed basis give me this error code
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1
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151
|
May 10, 2025
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CCSD(T) Harmonic and Anharmonic Frequencies
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1
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179
|
May 8, 2025
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Issue Submitting Job to Q-Chem Server via IQmol
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4
|
164
|
May 5, 2025
|
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B3LYP+XDM and RI problem
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2
|
151
|
May 4, 2025
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TMI of strongly coupled excited states
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1
|
128
|
May 3, 2025
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Using EFP to model Water/Ionic Liquid mixture
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0
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148
|
May 1, 2025
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Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
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0
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168
|
May 1, 2025
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Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
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9
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2438
|
April 30, 2025
|
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Freezeing molecular structure in MM calculations
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1
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155
|
April 30, 2025
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Ab Initio molecular dynamics with fixed QM potential
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1
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151
|
April 29, 2025
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BSSE error input file
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3
|
176
|
April 29, 2025
|
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ESP Charges from Ground and Excited States
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5
|
188
|
April 25, 2025
|
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Invalid SP error in running PIMC calculation
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4
|
355
|
April 21, 2025
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Force calculation on more than one state
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3
|
184
|
April 16, 2025
|
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Optimization did not converge
|
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3
|
185
|
April 16, 2025
|
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Pump-probe NEXAFS (TR-XAS)
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3
|
175
|
April 14, 2025
|
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Issue Reproducing Polarizability Curve from Q-Chem Paper
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1
|
176
|
April 12, 2025
|
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2D- Excited state Scan
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1
|
161
|
April 10, 2025
|
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Different bend frequencies for a D_{infty h} tri-atomic
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5
|
160
|
April 10, 2025
|
|
Complete Basis Set Extrapolation
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|
1
|
342
|
April 3, 2025
|
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CASSCF optimization file read error; PES scans
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4
|
185
|
March 31, 2025
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wb97M-v convergence issue
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3
|
380
|
March 31, 2025
|