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Second Derivative for DC-DFT
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9
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403
|
November 21, 2025
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TD-DFT geometry optimization using IEFPCM solvation model
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1
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151
|
November 20, 2025
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|
Webinar 83: Coupled Cluster Developments in Q-Chem
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0
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123
|
November 20, 2025
|
|
Obtaining cube file for mo's, suggesting bond breaking
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2
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135
|
November 19, 2025
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Trouble using EOM-CCSD, with frozen core
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6
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174
|
November 19, 2025
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Issue with S₁ State Optimization Under PCM – SCF Convergence Error
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3
|
163
|
November 18, 2025
|
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How to set broken‑symmetry state?
|
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7
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192
|
November 17, 2025
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Problem oxygen potential energy scan using CCSD(T) and EA state PES using EA-EOM-CCSD
|
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11
|
599
|
November 11, 2025
|
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“double free or corruption (out)” error in TDDFT + EFP job with large number of fragments
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1
|
178
|
November 9, 2025
|
|
Cannot escape an imaginary frequency
|
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1
|
215
|
November 7, 2025
|
|
Limited support for analytic Hessians in Q-Chem
|
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10
|
960
|
November 6, 2025
|
|
How does IQmol calculate the center of mass of a molecule?
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1
|
200
|
November 1, 2025
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|
TSVDW and MBD crashes
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1
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184
|
October 30, 2025
|
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Unexpected behaviour: core orbitals are not frozen during MP2/MP3 step in ADC calculations
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4
|
356
|
October 27, 2025
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SCF convergence issue with diffuse functions on basis set
|
|
27
|
715
|
October 22, 2025
|
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Crash upon frequency calculations with range separated bybrid
|
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1
|
281
|
October 21, 2025
|
|
Cryptic import_xcfunc warning
|
|
10
|
436
|
October 20, 2025
|
|
What sort of RI techniques are safe to use with different types of SCF?
|
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3
|
311
|
October 16, 2025
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RI worsens SCF timings
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4
|
359
|
October 16, 2025
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EOMCCSDT calculations
|
|
2
|
349
|
September 29, 2025
|
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Question on calculating IPs (cationic states) for L-shell orbitals with IP-EOM-CCSD or ADC(3)
|
|
14
|
388
|
October 9, 2025
|
|
Is CVS approximation available for IP-ADC(3)?
|
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0
|
260
|
October 9, 2025
|
|
Single Point immediately fails with DM alg and AUTOSAD guess
|
|
4
|
305
|
October 8, 2025
|
|
Keywords for printing <S^2> values using unrestricted TDDFT (RPA=2)
|
|
2
|
466
|
October 7, 2025
|
|
Clarification on RASSCF Calculation of Multiple Spin States in Q-Chem
|
|
2
|
327
|
October 6, 2025
|
|
Fchk file size increased with Q-Chem 6.1?
|
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4
|
786
|
October 3, 2025
|
|
Irreducible representation of electrons
|
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1
|
289
|
October 3, 2025
|
|
Saving SCF Metadynamics Solutions
|
|
0
|
284
|
October 2, 2025
|
|
Are there specific command to print the gradient matrix?
|
|
6
|
390
|
October 2, 2025
|
|
Unkown error encountered in a ET coupling calculation using CC2
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|
1
|
347
|
October 1, 2025
|