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Ab Initio molecular dynamics with fixed QM potential
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1
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556
|
April 29, 2025
|
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ESP Charges from Ground and Excited States
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5
|
858
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April 25, 2025
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Invalid SP error in running PIMC calculation
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4
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859
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April 21, 2025
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Force calculation on more than one state
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3
|
667
|
April 16, 2025
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Optimization did not converge
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3
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701
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April 16, 2025
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Issue Reproducing Polarizability Curve from Q-Chem Paper
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1
|
554
|
April 12, 2025
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2D- Excited state Scan
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1
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616
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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
|
608
|
April 10, 2025
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Complete Basis Set Extrapolation
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1
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783
|
April 3, 2025
|
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CASSCF optimization file read error; PES scans
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4
|
679
|
March 31, 2025
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wb97M-v convergence issue
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3
|
1067
|
March 31, 2025
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Problem with tuning omega in LRC-wPBE
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2
|
647
|
March 31, 2025
|
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Q-chem error message
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2
|
592
|
March 29, 2025
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TSVDW forces errors
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1
|
591
|
March 28, 2025
|
|
Non adiabatic coupling
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1
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513
|
March 26, 2025
|
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Does Q-Chem Support MRSF-TDDFT?
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2
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1486
|
March 25, 2025
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RASCI from CASSCF orbitals
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1
|
605
|
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
|
900
|
March 21, 2025
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Non adiabatic coupling for internal conversion rate
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4
|
752
|
March 21, 2025
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How to interpret non adiabati coupling output
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3
|
977
|
March 21, 2025
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How to Save Localized Orbitals?
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3
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1158
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March 20, 2025
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Frequency calculation
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4
|
677
|
March 20, 2025
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Dimer Method in Q-Chem 6.2
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4
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711
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March 20, 2025
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Excited state optimisation and frequency
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1
|
895
|
March 19, 2025
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NMR jobs with triplet ground states
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7
|
1252
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March 19, 2025
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Creation of wfx files
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4
|
1211
|
March 18, 2025
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T1 optimization in solution
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|
12
|
1382
|
March 18, 2025
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Clarification on SF-DFT MECP Optimization and ⟨S²⟩ Values
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2
|
702
|
March 13, 2025
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Vertical models of PES
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4
|
670
|
March 12, 2025
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Restart calculation using .fchk file
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2
|
1161
|
March 3, 2025
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