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“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
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4
|
736
|
May 18, 2026
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aug-cc-pV5Z with external charges
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3
|
393
|
May 13, 2026
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CDFT block set up
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1
|
361
|
May 7, 2026
|
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New basis set - excited states of Argon
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3
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442
|
May 5, 2026
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PES scan not respecting mem_total
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6
|
408
|
May 4, 2026
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How to use SGM method to calculate triplet excited states with ROKS?
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3
|
517
|
May 3, 2026
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Improving the accuracy of CPHF
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1
|
340
|
May 1, 2026
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TDDFT SOC results
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3
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492
|
April 28, 2026
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Failure in Frequency job
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3
|
409
|
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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341
|
April 23, 2026
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Facing convergence issue with CDFT geometry optimization
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1
|
346
|
April 22, 2026
|
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Loading basis set from file?
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1
|
349
|
April 22, 2026
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|
Non-adiabatic bimolecular reaction dynamics
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|
5
|
468
|
April 18, 2026
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Energy inconsistency with PySCF / adcc
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3
|
448
|
April 17, 2026
|
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Facing Imaginary frequency in excited state
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1
|
387
|
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
|
370
|
April 13, 2026
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Crash with NO_REORIENT
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4
|
429
|
April 10, 2026
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Facing large number of imaginary frequencies in LRC-wPBE functional
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3
|
381
|
April 7, 2026
|
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Issue with BR89
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3
|
412
|
April 2, 2026
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IRC calculation issue
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2
|
486
|
April 1, 2026
|
|
NAC calculation
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3
|
490
|
March 27, 2026
|
|
How to generate FCIDump file
|
|
3
|
444
|
March 25, 2026
|
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SCF convergence problem in CDFT-CI calculation
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|
3
|
498
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
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0
|
381
|
March 17, 2026
|
|
Speeding up ADC(2) calculations
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2
|
502
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
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|
3
|
400
|
March 14, 2026
|
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Memory and RICIS(D) calculations
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4
|
414
|
March 11, 2026
|
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MRSF: differences between Q-Chem and OpenQP
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|
0
|
525
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
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3
|
739
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
431
|
March 5, 2026
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