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PES scan not respecting mem_total
|
|
6
|
348
|
May 4, 2026
|
|
How to use SGM method to calculate triplet excited states with ROKS?
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3
|
463
|
May 3, 2026
|
|
Improving the accuracy of CPHF
|
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1
|
300
|
May 1, 2026
|
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TDDFT SOC results
|
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3
|
444
|
April 28, 2026
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Failure in Frequency job
|
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3
|
334
|
April 24, 2026
|
|
Webinar 87: Improvements in the OO-DFT user interface
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0
|
306
|
April 23, 2026
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Facing convergence issue with CDFT geometry optimization
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1
|
319
|
April 22, 2026
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Loading basis set from file?
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1
|
310
|
April 22, 2026
|
|
Non-adiabatic bimolecular reaction dynamics
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5
|
420
|
April 18, 2026
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Energy inconsistency with PySCF / adcc
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3
|
414
|
April 17, 2026
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Facing Imaginary frequency in excited state
|
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1
|
347
|
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
|
340
|
April 13, 2026
|
|
Crash with NO_REORIENT
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4
|
384
|
April 10, 2026
|
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Facing large number of imaginary frequencies in LRC-wPBE functional
|
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3
|
350
|
April 7, 2026
|
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Issue with BR89
|
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3
|
383
|
April 2, 2026
|
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IRC calculation issue
|
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2
|
452
|
April 1, 2026
|
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NAC calculation
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3
|
459
|
March 27, 2026
|
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How to generate FCIDump file
|
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3
|
410
|
March 25, 2026
|
|
SCF convergence problem in CDFT-CI calculation
|
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3
|
459
|
March 24, 2026
|
|
Strange outcome in RAS-SF calculation
|
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0
|
352
|
March 17, 2026
|
|
Speeding up ADC(2) calculations
|
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2
|
460
|
March 17, 2026
|
|
Is it possible to print gradients of several excited states?
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3
|
375
|
March 14, 2026
|
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Memory and RICIS(D) calculations
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4
|
379
|
March 11, 2026
|
|
MRSF: differences between Q-Chem and OpenQP
|
|
0
|
482
|
March 8, 2026
|
|
SOC for unrestricted TDDFT
|
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3
|
707
|
March 6, 2026
|
|
Gradient and Hessian using CCSD and EOM-CCSD
|
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3
|
399
|
March 5, 2026
|
|
Resolution of identity for CDFT?
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|
6
|
463
|
March 3, 2026
|
|
ROHF energy discrepancy between Q-Chem and CFOUR
|
|
4
|
492
|
February 28, 2026
|
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Optimal settings for large DFT calculations
|
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3
|
735
|
February 28, 2026
|
|
Using FRAGMO with ptSS-PCM and CDFT for Vertical Electron Transfer Calculation
|
|
3
|
397
|
February 26, 2026
|