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About the Questions category
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0
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200
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July 1, 2020
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PCM in EOM-CCSD calculations: what does it do?
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3
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23
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May 16, 2022
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QM-MM QChem calculation stops without error
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1
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12
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May 16, 2022
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Inquiring about EOM-CCSD calculation of ionization from excited states
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3
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38
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May 16, 2022
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Thermochemistry
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3
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87
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May 16, 2022
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SAPT calculation memory problem
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9
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64
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May 8, 2022
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Norm of OPDM Calculation
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4
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62
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May 3, 2022
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DMRG workaround
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3
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65
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May 2, 2022
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Q-Chem fatal error
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4
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72
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May 2, 2022
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OPLSAA andheroget t
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5
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233
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April 28, 2022
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Memory Error with Constrained Optimization
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4
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65
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April 27, 2022
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Fukui matrix formation and diagonalization
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10
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82
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April 26, 2022
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The Q-Chem + BrianQC performance…
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0
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48
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April 24, 2022
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How does QChem calculate the number of basis functions to be used per atom?
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8
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66
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April 22, 2022
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SF-TDDFT optimization job
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5
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106
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April 21, 2022
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MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
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3
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60
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April 20, 2022
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ONIOM-Generating Big Structures
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1
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66
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April 15, 2022
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CDFT-CI crashes for charged separated states
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2
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50
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April 13, 2022
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Questions regarding libwfa job control
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5
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98
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April 5, 2022
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NMR calculation for only 1 type of atom
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4
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76
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March 31, 2022
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Geometry Optimisation Problem
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3
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91
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March 31, 2022
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Error reading in TMP file 53/0 (11024)
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10
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99
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March 28, 2022
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Using QChem via IQmol
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3
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91
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March 28, 2022
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New feature request
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4
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121
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March 25, 2022
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Frequency of TDDFT optimized structure
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2
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69
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March 24, 2022
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1 particle reduced density matrices of EOM-CCSD states
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3
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210
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March 24, 2022
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Documentation for NEWTON_CG and Newton_MINRES
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6
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81
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March 23, 2022
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Q-Chem overrides number of roots to calculate in excited state AIMD
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3
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103
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March 21, 2022
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Calculations of SOC with TDDFT and a triplet ground state
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1
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107
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March 18, 2022
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Calculation of Redox state by using CDFT
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1
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104
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March 16, 2022
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