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Different bend frequencies for a D_{infty h} tri-atomic
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5
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318
|
April 10, 2025
|
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Complete Basis Set Extrapolation
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1
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492
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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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357
|
March 31, 2025
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wb97M-v convergence issue
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3
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596
|
March 31, 2025
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Problem with tuning omega in LRC-wPBE
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2
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344
|
March 31, 2025
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Q-chem error message
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2
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318
|
March 29, 2025
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TSVDW forces errors
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1
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330
|
March 28, 2025
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Non adiabatic coupling
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1
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291
|
March 26, 2025
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Does Q-Chem Support MRSF-TDDFT?
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2
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534
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March 25, 2025
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RASCI from CASSCF orbitals
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1
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349
|
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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536
|
March 21, 2025
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Non adiabatic coupling for internal conversion rate
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4
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377
|
March 21, 2025
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How to interpret non adiabati coupling output
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3
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537
|
March 21, 2025
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How to Save Localized Orbitals?
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3
|
599
|
March 20, 2025
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Frequency calculation
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4
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326
|
March 20, 2025
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Dimer Method in Q-Chem 6.2
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4
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384
|
March 20, 2025
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Excited state optimisation and frequency
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1
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416
|
March 19, 2025
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NMR jobs with triplet ground states
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7
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758
|
March 19, 2025
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Creation of wfx files
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4
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658
|
March 18, 2025
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T1 optimization in solution
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12
|
591
|
March 18, 2025
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Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
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2
|
384
|
March 13, 2025
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Vertical models of PES
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4
|
332
|
March 12, 2025
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Restart calculation using .fchk file
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2
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655
|
March 3, 2025
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Dispersion correction
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11
|
605
|
February 27, 2025
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Setting up emission calculation with ptSS-PCM
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2
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602
|
February 21, 2025
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Setting up cluster in IQmol: host not found
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2
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328
|
February 20, 2025
|
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Best method for large systems
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9
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928
|
February 20, 2025
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NTOs between triplet excited states
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2
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338
|
February 19, 2025
|
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Webinar 78 by Alistair Sterling: Probing Chemical Bonds With Broken Bond Orbitals
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0
|
544
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February 13, 2025
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Oscillator strength formula
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3
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2762
|
February 13, 2025
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