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PES scan not respecting mem_total
|
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6
|
352
|
May 4, 2026
|
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How to use SGM method to calculate triplet excited states with ROKS?
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3
|
467
|
May 3, 2026
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Improving the accuracy of CPHF
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1
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304
|
May 1, 2026
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TDDFT SOC results
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3
|
447
|
April 28, 2026
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Failure in Frequency job
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3
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337
|
April 24, 2026
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Webinar 87: Improvements in the OO-DFT user interface
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0
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309
|
April 23, 2026
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Facing convergence issue with CDFT geometry optimization
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1
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322
|
April 22, 2026
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Loading basis set from file?
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1
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316
|
April 22, 2026
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Non-adiabatic bimolecular reaction dynamics
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5
|
425
|
April 18, 2026
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Energy inconsistency with PySCF / adcc
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3
|
418
|
April 17, 2026
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Facing Imaginary frequency in excited state
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1
|
349
|
April 17, 2026
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Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
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3
|
342
|
April 13, 2026
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Crash with NO_REORIENT
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4
|
388
|
April 10, 2026
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Facing large number of imaginary frequencies in LRC-wPBE functional
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3
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356
|
April 7, 2026
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Issue with BR89
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3
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387
|
April 2, 2026
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IRC calculation issue
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2
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456
|
April 1, 2026
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NAC calculation
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3
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461
|
March 27, 2026
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How to generate FCIDump file
|
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3
|
413
|
March 25, 2026
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SCF convergence problem in CDFT-CI calculation
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3
|
463
|
March 24, 2026
|
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Strange outcome in RAS-SF calculation
|
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0
|
355
|
March 17, 2026
|
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Speeding up ADC(2) calculations
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2
|
463
|
March 17, 2026
|
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Is it possible to print gradients of several excited states?
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3
|
377
|
March 14, 2026
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Memory and RICIS(D) calculations
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4
|
380
|
March 11, 2026
|
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MRSF: differences between Q-Chem and OpenQP
|
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0
|
485
|
March 8, 2026
|
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SOC for unrestricted TDDFT
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3
|
709
|
March 6, 2026
|
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Gradient and Hessian using CCSD and EOM-CCSD
|
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3
|
401
|
March 5, 2026
|
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Resolution of identity for CDFT?
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6
|
466
|
March 3, 2026
|
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ROHF energy discrepancy between Q-Chem and CFOUR
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4
|
497
|
February 28, 2026
|
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Optimal settings for large DFT calculations
|
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3
|
737
|
February 28, 2026
|
|
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
|
3
|
401
|
February 26, 2026
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