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How to account for Spin Contamination
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2
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1598
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June 13, 2023
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Read Archive file
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2
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1086
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June 6, 2023
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Constructing CHARMM input for QM/MM
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3
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1189
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May 19, 2023
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How to get oscillator strength EOM-CCSD
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5
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1843
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May 4, 2023
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Irc set? rpath?
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1
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948
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March 20, 2023
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Best way to copy opt geomety to other job
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1
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1015
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March 18, 2023
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How to obtain mass-weighted coordinate
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2
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1770
|
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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1111
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March 4, 2023
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Scan and bend constraint
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1
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999
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February 23, 2023
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MOs for a doublet system using Restricted open-shell
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1
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1532
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February 23, 2023
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Dispersion for Hartree Fock
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4
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1161
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November 22, 2022
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States for CDFT-CI
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2
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1155
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November 19, 2022
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Not clear about solvent_data file as an input of SMD model
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5
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1842
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November 4, 2022
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Partial geom opt of a linear combination of distances
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5
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1063
|
November 4, 2022
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How to obtain properties related to simulation time in RT-TDDFT job
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1
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938
|
October 13, 2022
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NMR chemical shifts
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9
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3420
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October 7, 2022
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Force_field_params and LJ potential
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3
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1001
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October 4, 2022
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How to write the input file to calculate the triplet excited energy transfer
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0
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814
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September 21, 2022
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If IQmol takes long to load on a Mac
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1
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1221
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April 25, 2022
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Restarting calculations and performing multi-step jobs
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5
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6418
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December 9, 2021
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Simulating core photoelectron spectroscopy using the equation-of-motion coupled-cluster method for ionization potentials with the frozen-core and core-valence-separation approximations ((fc)-CVS-EOM-IP-CC)
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12
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2786
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June 17, 2021
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Studying Molecules under External Pressure with the DISTORT module of Q-Chem
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1
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2796
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June 15, 2021
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How to compute photoionization cross sections
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4
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2293
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June 2, 2021
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How to compute Franck-Condon factors
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5
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4111
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June 2, 2021
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How to simulate L-edge XAS and XPS with EOM-CCSD
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1
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1318
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March 29, 2021
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Geometry optimization of clusters with translational and rotational coordinates
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2
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1507
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February 19, 2021
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Running QM/MM via NAMD
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0
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1295
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December 24, 2020
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Optimization with constraint to hold atoms on a plane
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3
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1686
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December 10, 2020
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Orbital concepts in quantum chemistry
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0
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1530
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December 6, 2020
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How to compute SOCs and how to make sense out of them
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2
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5259
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August 12, 2020
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