Welcome to Q-Chem Talk
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1
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1263
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July 1, 2020
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Gibbs energy calculation
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2
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632
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March 18, 2024
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Unfamiliar error in serial run
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13
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98
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March 18, 2024
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Q-Chem on Mac/M2 processors
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2
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285
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March 17, 2024
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Imaginary Frequencies in S1 Calculation for Anion and Cation Cluster
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3
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39
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March 15, 2024
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Tozer's Lambda diagnostic for CT states
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3
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53
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March 11, 2024
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COSMO + oc correction
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3
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52
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March 9, 2024
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OPA spectra calculation with VG approximation
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3
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55
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March 7, 2024
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Proton transfer in DNA
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0
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39
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March 7, 2024
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Does Q-Chem support the SDD basis set
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7
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96
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March 7, 2024
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Constrained DFT - CI
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1
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41
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March 6, 2024
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How can I define BASIS2 for metal atoms?
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3
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44
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March 6, 2024
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Dyson orbital of pyrazine
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6
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82
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March 5, 2024
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Imaginary modes, CPCM
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6
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97
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March 4, 2024
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SCF failed to converge in RAS-2SF
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3
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85
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March 4, 2024
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fc-CVS EOM-CCSD near-zero transition
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8
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72
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March 4, 2024
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Query related to CVS_EE_SINGLETS in FC-CVS-EOM-EE-CCSD calculation
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3
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85
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March 3, 2024
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Overtones and Combination tones
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3
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73
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March 2, 2024
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Failed to restart to a variational PP job
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7
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108
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February 29, 2024
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T1 Diagnostic for Coupled-Cluster method
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5
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760
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February 28, 2024
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Simple undergrad teaching tools
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1
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60
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February 27, 2024
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Running calculations with PyQChem
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1
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78
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February 23, 2024
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Excited state optimization and charge transfer stare
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3
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143
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February 23, 2024
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Error in TD-DFT optimization using STATE_FOLLOW
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5
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404
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February 23, 2024
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How to run DEA-CCSD calculations
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2
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62
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February 21, 2024
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Unit of harmonic constant in atomic confining potentials method
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2
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46
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February 20, 2024
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RAS-2SF calculations for 3 fragments
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0
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54
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February 19, 2024
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Spin Flip TDDFT based on ROKS
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2
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83
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February 13, 2024
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Regarding change in spin densities derived from CDFT guess
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1
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62
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February 6, 2024
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TDDFT S0/T MECP optimization
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3
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85
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February 6, 2024
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