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“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
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|
4
|
730
|
May 18, 2026
|
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aug-cc-pV5Z with external charges
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3
|
389
|
May 13, 2026
|
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CDFT block set up
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|
1
|
358
|
May 7, 2026
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New basis set - excited states of Argon
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3
|
434
|
May 5, 2026
|
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PES scan not respecting mem_total
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6
|
403
|
May 4, 2026
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How to use SGM method to calculate triplet excited states with ROKS?
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3
|
512
|
May 3, 2026
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Improving the accuracy of CPHF
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1
|
337
|
May 1, 2026
|
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TDDFT SOC results
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3
|
488
|
April 28, 2026
|
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Failure in Frequency job
|
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3
|
406
|
April 24, 2026
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Webinar 87: Improvements in the OO-DFT user interface
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0
|
338
|
April 23, 2026
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Facing convergence issue with CDFT geometry optimization
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1
|
343
|
April 22, 2026
|
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Loading basis set from file?
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1
|
344
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
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|
5
|
461
|
April 18, 2026
|
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Energy inconsistency with PySCF / adcc
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3
|
444
|
April 17, 2026
|
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Facing Imaginary frequency in excited state
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1
|
382
|
April 17, 2026
|
|
Issue with fragment job submission in Q-Chem 5.0.1 EDA calculations
|
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3
|
365
|
April 13, 2026
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Crash with NO_REORIENT
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|
4
|
423
|
April 10, 2026
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Facing large number of imaginary frequencies in LRC-wPBE functional
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3
|
378
|
April 7, 2026
|
|
Issue with BR89
|
|
3
|
408
|
April 2, 2026
|
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IRC calculation issue
|
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2
|
482
|
April 1, 2026
|
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NAC calculation
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3
|
484
|
March 27, 2026
|
|
How to generate FCIDump file
|
|
3
|
438
|
March 25, 2026
|
|
SCF convergence problem in CDFT-CI calculation
|
|
3
|
492
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
|
|
0
|
375
|
March 17, 2026
|
|
Speeding up ADC(2) calculations
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2
|
499
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
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|
3
|
396
|
March 14, 2026
|
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Memory and RICIS(D) calculations
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4
|
410
|
March 11, 2026
|
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MRSF: differences between Q-Chem and OpenQP
|
|
0
|
519
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
|
|
3
|
734
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
425
|
March 5, 2026
|