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Facing convergence issue with CDFT geometry optimization
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|
1
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287
|
April 22, 2026
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Loading basis set from file?
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1
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281
|
April 22, 2026
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|
Non-adiabatic bimolecular reaction dynamics
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5
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389
|
April 18, 2026
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Energy inconsistency with PySCF / adcc
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3
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380
|
April 17, 2026
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Facing Imaginary frequency in excited state
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1
|
309
|
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
|
310
|
April 13, 2026
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Crash with NO_REORIENT
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4
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342
|
April 10, 2026
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Facing large number of imaginary frequencies in LRC-wPBE functional
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3
|
315
|
April 7, 2026
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Issue with BR89
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3
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350
|
April 2, 2026
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IRC calculation issue
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2
|
404
|
April 1, 2026
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NAC calculation
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3
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415
|
March 27, 2026
|
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How to generate FCIDump file
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3
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373
|
March 25, 2026
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SCF convergence problem in CDFT-CI calculation
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3
|
422
|
March 24, 2026
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Strange outcome in RAS-SF calculation
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0
|
316
|
March 17, 2026
|
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Speeding up ADC(2) calculations
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2
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420
|
March 17, 2026
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Is it possible to print gradients of several excited states?
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3
|
341
|
March 14, 2026
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Memory and RICIS(D) calculations
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4
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351
|
March 11, 2026
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MRSF: differences between Q-Chem and OpenQP
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0
|
442
|
March 8, 2026
|
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SOC for unrestricted TDDFT
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3
|
678
|
March 6, 2026
|
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Gradient and Hessian using CCSD and EOM-CCSD
|
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3
|
368
|
March 5, 2026
|
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Resolution of identity for CDFT?
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6
|
423
|
March 3, 2026
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ROHF energy discrepancy between Q-Chem and CFOUR
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4
|
455
|
February 28, 2026
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Optimal settings for large DFT calculations
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3
|
711
|
February 28, 2026
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Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
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3
|
371
|
February 26, 2026
|
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Geometry Optimization with SS_PCM
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|
1
|
426
|
February 25, 2026
|
|
Thresh/s2thresh 14?
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|
8
|
552
|
February 24, 2026
|
|
Normal Modes Question
|
|
3
|
591
|
February 23, 2026
|
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Symmetry in CCSD(T) frequency calculation
|
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4
|
501
|
February 23, 2026
|
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Symmetry of EOM-EA-CCSD. Significance?
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|
1
|
396
|
February 21, 2026
|
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Units of vibrational eigenvectors
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|
2
|
484
|
February 20, 2026
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