|
BASIS2 incompatible with GPUs
|
|
8
|
447
|
May 31, 2025
|
|
CCSD for core excited electrons
|
|
5
|
363
|
May 30, 2025
|
|
Too large imaginary frequency
|
|
1
|
317
|
May 29, 2025
|
|
CPSCF Failure error in Frequency calculations
|
|
3
|
373
|
May 27, 2025
|
|
SCF convergence problem
|
|
4
|
465
|
May 26, 2025
|
|
Crash during QMMM calculations
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|
6
|
720
|
May 25, 2025
|
|
Getting whole set of OPDMs and Dyson orbitals
|
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2
|
557
|
May 23, 2025
|
|
How to generate NTO cube files for EOM-EE calculations?
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4
|
1232
|
May 18, 2025
|
|
How to get NTO pictures or plots of molecules
|
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1
|
319
|
May 18, 2025
|
|
Restart crashed SCF calculation
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3
|
412
|
May 16, 2025
|
|
How to use ccsd to get analytical polarizability
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3
|
627
|
May 14, 2025
|
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Simulating spectra with implicit solvent models
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|
1
|
290
|
May 13, 2025
|
|
Error in SCF convergance
|
|
1
|
302
|
May 11, 2025
|
|
Ask for temeparture command
|
|
1
|
319
|
May 11, 2025
|
|
Mixed basis give me this error code
|
|
1
|
402
|
May 10, 2025
|
|
CCSD(T) Harmonic and Anharmonic Frequencies
|
|
1
|
375
|
May 8, 2025
|
|
Issue Submitting Job to Q-Chem Server via IQmol
|
|
4
|
376
|
May 5, 2025
|
|
TMI of strongly coupled excited states
|
|
1
|
277
|
May 3, 2025
|
|
Using EFP to model Water/Ionic Liquid mixture
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0
|
320
|
May 1, 2025
|
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Distributed Gradients for Anharmonic Frequencies, VPT2 input questions
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|
0
|
334
|
May 1, 2025
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
9
|
3365
|
April 30, 2025
|
|
Freezeing molecular structure in MM calculations
|
|
1
|
338
|
April 30, 2025
|
|
Ab Initio molecular dynamics with fixed QM potential
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|
1
|
317
|
April 29, 2025
|
|
BSSE error input file
|
|
3
|
342
|
April 29, 2025
|
|
ESP Charges from Ground and Excited States
|
|
5
|
432
|
April 25, 2025
|
|
Invalid SP error in running PIMC calculation
|
|
4
|
545
|
April 21, 2025
|
|
Force calculation on more than one state
|
|
3
|
377
|
April 16, 2025
|
|
Optimization did not converge
|
|
3
|
373
|
April 16, 2025
|
|
Issue Reproducing Polarizability Curve from Q-Chem Paper
|
|
1
|
317
|
April 12, 2025
|
|
2D- Excited state Scan
|
|
1
|
321
|
April 10, 2025
|