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Does the fchk file generated by Qchem 6.2.2 not include orbital coefficients and orbital energies?
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4
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833
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June 29, 2025
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Can't plot MO from .fchk generated from Q-Chem 6.2
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1
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531
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June 29, 2025
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Frequency calculations within PCM
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4
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501
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June 27, 2025
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Fatal error in excited frequency
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2
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626
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June 25, 2025
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How to run wB97X-D3BJ or wB97X-D4?
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6
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2975
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June 24, 2025
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Random failures with pFON
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9
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533
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June 23, 2025
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Unexpected behavior with EDA + INPUT_BOHR
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1
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388
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June 20, 2025
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VPT2 Calculation Error When Assigning Infinite Mass to Selected Atoms in Q-Chem
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1
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376
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June 19, 2025
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"TransDip" printed out in the vibrational analysis
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2
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502
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June 11, 2025
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Wierd error in LIBOPT3
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3
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534
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June 5, 2025
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Unable to diagonalize A-B due to excited-state dissociation
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3
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687
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June 4, 2025
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How to do PES of a specific singlet excited state
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2
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731
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June 2, 2025
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Temperature in Vibrationally resolved spectra calculations
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2
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492
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May 31, 2025
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Open Shell MBD forces
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1
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487
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May 31, 2025
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BASIS2 incompatible with GPUs
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8
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678
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May 31, 2025
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CCSD for core excited electrons
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5
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555
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May 30, 2025
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Too large imaginary frequency
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1
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407
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May 29, 2025
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CPSCF Failure error in Frequency calculations
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3
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503
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May 27, 2025
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SCF convergence problem
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4
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666
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May 26, 2025
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Crash during QMMM calculations
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6
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1083
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May 25, 2025
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Getting whole set of OPDMs and Dyson orbitals
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2
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841
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May 23, 2025
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How to generate NTO cube files for EOM-EE calculations?
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4
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1535
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May 18, 2025
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How to get NTO pictures or plots of molecules
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1
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459
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May 18, 2025
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Restart crashed SCF calculation
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3
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705
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May 16, 2025
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How to use ccsd to get analytical polarizability
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3
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882
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May 14, 2025
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Simulating spectra with implicit solvent models
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1
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395
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May 13, 2025
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Error in SCF convergance
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1
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427
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May 11, 2025
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Ask for temeparture command
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1
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438
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May 11, 2025
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Mixed basis give me this error code
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1
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595
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May 10, 2025
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CCSD(T) Harmonic and Anharmonic Frequencies
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1
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591
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May 8, 2025
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