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Excited state energy - TDDFT/PCM
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6
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1394
|
May 18, 2023
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Vertical excitation energies and Noneq PCM
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8
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528
|
May 17, 2023
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How to get oscillator strength EOM-CCSD
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5
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966
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May 4, 2023
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Problem with geometry optimization while using constrained DFT
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8
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1183
|
May 3, 2023
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Scan printing unexpected energies
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3
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460
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May 1, 2023
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The error about the .out file "Error in gen_scfman"
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3
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1598
|
April 28, 2023
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How to generate wfn file with ECP
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6
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1402
|
April 27, 2023
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How to set spin number in CDFT?
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1
|
553
|
April 24, 2023
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Calculation of Van der Vaals Volume
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1
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481
|
April 24, 2023
|
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Optimization error
|
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1
|
787
|
April 21, 2023
|
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TDDFT Excitation Energies
|
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1
|
605
|
April 18, 2023
|
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Rigid PES Scan for ground and excited states
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3
|
735
|
April 7, 2023
|
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Harmonic frequencies for excited states using EOM-CCSD
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2
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489
|
March 29, 2023
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Parellel execution of SGM-QLS calculations
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0
|
528
|
March 28, 2023
|
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Choosing EOM reference SCF states
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7
|
858
|
March 24, 2023
|
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Symmetry assignment of spin-flip states in EOM
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3
|
661
|
March 24, 2023
|
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Solvent optimization using NoneqGrad
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1
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458
|
March 23, 2023
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Using IQmol with Qchem server for education
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1
|
444
|
March 23, 2023
|
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Irc set? rpath?
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1
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589
|
March 20, 2023
|
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DFT analytic frequency calculation with CPCM fails
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3
|
738
|
March 18, 2023
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G-CDS energies for O calculations using SMD
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3
|
643
|
March 18, 2023
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Best way to copy opt geomety to other job
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1
|
629
|
March 18, 2023
|
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Fixed atom and PES
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1
|
475
|
March 18, 2023
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Mecp point calculation
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0
|
415
|
March 16, 2023
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Locating transition structures using free energy
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1
|
490
|
March 15, 2023
|
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Questions regarding libwfa job control
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10
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1056
|
March 15, 2023
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Help with incremental FCI (iFCI) example
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1
|
563
|
March 12, 2023
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Q-Chem License Query
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1
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432
|
March 9, 2023
|
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How to obtain mass-weighted coordinate
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2
|
1047
|
March 6, 2023
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How to print the symmetry of molecular orbitals In the output file?
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1
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623
|
March 4, 2023
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