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How does IQmol calculate the center of mass of a molecule?
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1
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241
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November 1, 2025
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TSVDW and MBD crashes
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1
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215
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October 30, 2025
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Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
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4
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422
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October 27, 2025
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SCF convergence issue with diffuse functions on basis set
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27
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1036
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October 22, 2025
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Crash upon frequency calculations with range separated bybrid
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1
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321
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October 21, 2025
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Cryptic import_xcfunc warning
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10
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486
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October 20, 2025
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What sort of RI techniques are safe to use with different types of SCF?
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3
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367
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October 16, 2025
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RI worsens SCF timings
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4
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485
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October 16, 2025
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Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
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14
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606
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October 9, 2025
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Is CVS approximation available for IP-ADC(3)?
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0
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301
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October 9, 2025
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Single Point immediately fails with DM alg and AUTOSAD guess
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4
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340
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October 8, 2025
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Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
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2
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512
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October 7, 2025
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Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
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2
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362
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October 6, 2025
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Fchk file size increased with Q-Chem 6.1?
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4
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826
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October 3, 2025
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Saving SCF Metadynamics Solutions
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0
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318
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October 2, 2025
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Are there specific command to print the gradient matrix?
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6
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438
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October 2, 2025
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Unkown error encountered in a ET coupling calculation using CC2
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1
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393
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October 1, 2025
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EOM-CCSD job FOR SINGLET TRIPLET STATE in Q-Chem stuck during SCF convergence
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1
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517
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October 1, 2025
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How to find the radial shells?
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1
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319
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September 30, 2025
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Multiple simultaneous Field_Types?
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3
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335
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September 30, 2025
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Different (larger) SCF energy compared to other software (Orca, C4) when using an augmented (aug-cc-pVDZ) basis set
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7
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614
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September 29, 2025
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Printing T and R amplitudes in (EOM-)CCSD calculation
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2
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579
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September 28, 2025
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QCHEM licence under wsl2 ubuntu system
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1
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320
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September 27, 2025
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Too many atoms of one type in orbmat
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9
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412
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September 25, 2025
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Large system Hessian crash
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2
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391
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September 24, 2025
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A question about exploring a transition state
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4
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569
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September 15, 2025
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Visualizing Frequencies from Partial Hessians calculation
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5
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383
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September 11, 2025
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Pump-probe NEXAFS (TR-XAS)
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8
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806
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September 10, 2025
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How to Verify if Optimized SF-TDDFT MECP (Penalty Function) is a True MECP or Artificial?
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3
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392
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September 10, 2025
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Which V-coupling value of energy transfer is correct?
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6
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393
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September 4, 2025
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