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“ADC(3) singlet and triplet excited states with PCM – input and disk quota issues”
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4
|
733
|
May 18, 2026
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aug-cc-pV5Z with external charges
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3
|
390
|
May 13, 2026
|
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CDFT block set up
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1
|
359
|
May 7, 2026
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New basis set - excited states of Argon
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3
|
435
|
May 5, 2026
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PES scan not respecting mem_total
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6
|
405
|
May 4, 2026
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How to use SGM method to calculate triplet excited states with ROKS?
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3
|
514
|
May 3, 2026
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Improving the accuracy of CPHF
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1
|
338
|
May 1, 2026
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TDDFT SOC results
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3
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489
|
April 28, 2026
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Failure in Frequency job
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3
|
407
|
April 24, 2026
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Webinar 87: Improvements in the OO-DFT user interface
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0
|
339
|
April 23, 2026
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Facing convergence issue with CDFT geometry optimization
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1
|
344
|
April 22, 2026
|
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Loading basis set from file?
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1
|
348
|
April 22, 2026
|
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Non-adiabatic bimolecular reaction dynamics
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5
|
462
|
April 18, 2026
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Energy inconsistency with PySCF / adcc
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3
|
446
|
April 17, 2026
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Facing Imaginary frequency in excited state
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1
|
384
|
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
|
367
|
April 13, 2026
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Crash with NO_REORIENT
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4
|
427
|
April 10, 2026
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Facing large number of imaginary frequencies in LRC-wPBE functional
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3
|
379
|
April 7, 2026
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Issue with BR89
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3
|
411
|
April 2, 2026
|
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IRC calculation issue
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2
|
483
|
April 1, 2026
|
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NAC calculation
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3
|
486
|
March 27, 2026
|
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How to generate FCIDump file
|
|
3
|
440
|
March 25, 2026
|
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SCF convergence problem in CDFT-CI calculation
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3
|
494
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
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0
|
380
|
March 17, 2026
|
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Speeding up ADC(2) calculations
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2
|
500
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
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3
|
398
|
March 14, 2026
|
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Memory and RICIS(D) calculations
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4
|
411
|
March 11, 2026
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MRSF: differences between Q-Chem and OpenQP
|
|
0
|
522
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
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3
|
735
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
|
3
|
428
|
March 5, 2026
|