Force calculation on more than one state
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3
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271
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April 16, 2025
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Optimization did not converge
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3
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287
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April 16, 2025
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Issue Reproducing Polarizability Curve from Q-Chem Paper
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1
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247
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April 12, 2025
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2D- Excited state Scan
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1
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246
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April 10, 2025
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Different bend frequencies for a D_{infty h} tri-atomic
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5
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232
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April 10, 2025
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Complete Basis Set Extrapolation
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1
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416
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April 3, 2025
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CASSCF optimization file read error; PES scans
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4
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270
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March 31, 2025
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wb97M-v convergence issue
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3
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471
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March 31, 2025
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Problem with tuning omega in LRC-wPBE
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2
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264
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March 31, 2025
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Q-chem error message
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2
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235
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March 29, 2025
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TSVDW forces errors
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1
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224
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March 28, 2025
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Non adiabatic coupling
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1
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228
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March 26, 2025
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Does Q-Chem Support MRSF-TDDFT?
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2
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380
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March 25, 2025
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RASCI from CASSCF orbitals
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1
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264
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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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407
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March 21, 2025
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Non adiabatic coupling for internal conversion rate
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4
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290
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March 21, 2025
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How to interpret non adiabati coupling output
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3
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403
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March 21, 2025
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Frequency calculation
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4
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247
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March 20, 2025
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Dimer Method in Q-Chem 6.2
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4
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281
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March 20, 2025
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Excited state optimisation and frequency
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1
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301
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March 19, 2025
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NMR jobs with triplet ground states
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7
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685
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March 19, 2025
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Creation of wfx files
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4
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462
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March 18, 2025
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T1 optimization in solution
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12
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446
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March 18, 2025
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Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
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2
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299
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March 13, 2025
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Vertical models of PES
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4
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246
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March 12, 2025
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Dispersion correction
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11
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413
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February 27, 2025
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Setting up cluster in IQmol: host not found
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2
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258
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February 20, 2025
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Best method for large systems
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9
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460
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February 20, 2025
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NTOs between triplet excited states
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2
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251
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February 19, 2025
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Oscillator strength formula
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3
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1776
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February 13, 2025
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