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Derivative of the dipole moment with respect to cartesian coordinates
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2
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178
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October 5, 2023
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Permanent dipole moment in Q-Chem and IQmol
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3
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222
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October 2, 2023
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NO_REORIENT documentation?
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3
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173
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October 1, 2023
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Segmentation fault in JANUS QM/MM TDDFT
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6
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180
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September 30, 2023
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Orbitals are losing symmetry during optimization
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3
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199
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September 25, 2023
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Is there a default setting for the force of an atom?
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1
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206
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September 25, 2023
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Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
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1
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219
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September 21, 2023
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Libwa analysis with STATE_ANALYSIS true
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3
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177
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September 21, 2023
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Print oscillator strengths from SA-SF-TDDFT
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3
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217
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September 16, 2023
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Q-Chem fatal error occurred in module libmdc/newfileman.C
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3
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212
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September 12, 2023
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NMR jobs with triplet ground states
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3
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192
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September 12, 2023
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Bonded ALMO-EDA functionals and references
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3
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187
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September 8, 2023
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Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
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0
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211
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August 28, 2023
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TDDFT Optimization
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4
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304
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August 24, 2023
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How to save integration grid, weight, and density?
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3
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250
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August 23, 2023
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Electronic coupling - CDFT-CI
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4
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317
|
August 17, 2023
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The exact meaning of CHELPG_HEAD
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9
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224
|
August 16, 2023
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VCI Wavefunction Overlaps?
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0
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193
|
August 16, 2023
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Omit energy of external charges from calculation
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2
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226
|
August 10, 2023
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Restraints in optimisation
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6
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184
|
August 9, 2023
|
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Extra scratch folders for 6.1
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0
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168
|
August 9, 2023
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Excited state optimization with RPA approximation
|
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1
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311
|
August 9, 2023
|
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MECP at CCSD/6-31g level between T0/S1 states
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3
|
372
|
August 8, 2023
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FNO approximation using single precision
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6
|
194
|
August 5, 2023
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Stability_analysis
|
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3
|
185
|
August 2, 2023
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|
Natural Transition Orbitals - TDDFT
|
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6
|
350
|
July 31, 2023
|
|
Unit of Electrostatic Potential (ESP) Analysis in IQmol
|
|
1
|
207
|
July 31, 2023
|
|
Qchem shell script not generated after installation
|
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7
|
819
|
July 28, 2023
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|
ADC(2) Optimization?
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3
|
577
|
July 27, 2023
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Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
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0
|
229
|
July 27, 2023
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