Molecular Orbitals
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2
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314
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November 1, 2024
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CHELPG charges for excited EOM-EE-CCSD states
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12
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616
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November 3, 2024
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Explicit Solvation Models in Q-Chem
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2
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662
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November 1, 2024
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How to specify multiplicity in input file?
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1
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303
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October 31, 2024
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STATE_ANALYSIS in AIMD jobs
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1
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320
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October 29, 2024
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TS search without exact hessian
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5
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409
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October 29, 2024
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PCM and Detachment/attachment density
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5
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401
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October 25, 2024
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Print wavefunction of EOM-CC calculation of excited states
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0
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270
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October 25, 2024
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Webinar 77: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy
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0
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450
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October 24, 2024
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Questions about geometry optimization and frequency calculations with fixed atoms
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4
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615
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October 21, 2024
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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
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2
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593
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October 18, 2024
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Nonadibatic caluclations failure with SMD solvent model
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1
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472
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October 16, 2024
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Q chem software
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3
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541
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October 10, 2024
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SCF convergence issue in NEO calculations
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3
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415
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October 7, 2024
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CDFT-CI with background charges
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1
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335
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October 7, 2024
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Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
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5
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542
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October 7, 2024
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CCSD Optimization memory issue
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1
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362
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October 6, 2024
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NBO Error for a large system
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5
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510
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October 2, 2024
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QM/MM calculations
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7
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707
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October 1, 2024
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Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
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8
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507
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September 28, 2024
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Spin Constraint in CDFT
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3
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472
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September 24, 2024
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Running Calculations on EDA Intermediate States
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1
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357
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September 24, 2024
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Challenges in Hyperfine Coupling Calculations
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1
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382
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September 24, 2024
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Failed transition state calculation
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4
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585
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September 19, 2024
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Spin-contamination
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4
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695
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September 18, 2024
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Q-Chem fatal error: Unable to diagonalize A-B
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6
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535
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September 17, 2024
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Error: Could not open driver file in ReadDriverFromDisk
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2
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479
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September 14, 2024
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Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
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14
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1317
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September 13, 2024
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Webinar 76: Q-Cloud
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0
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347
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September 12, 2024
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Q-Chem on Mac/M2 processors
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8
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1124
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September 9, 2024
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