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Geometry optimization fails due to changing comp. point group
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8
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January 12, 2019
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Losing symmetry on first step of geometry optimization
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18
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January 18, 2019
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Plugin with TargetLAPACK cannot find -lsvml during linking
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3
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January 21, 2019
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Creating molecule object in python fails
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5
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January 19, 2019
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Four-center one-electron integral
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3
|
January 23, 2019
|
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Confused about ROOTS_PER_IRREP
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12
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January 15, 2019
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Issue after psi4 compilation psi4 1.3 dev
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7
|
January 19, 2019
|
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Algorithm behind GaussView 5.0 Clean function?
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3
|
January 19, 2019
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Can I get a CCSD(T) unrelaxed density matrix?
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1
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January 17, 2019
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CCSD density matrix
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25
|
June 15, 2017
|
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Merz-Kollman grid point for ESP
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3
|
January 24, 2018
|
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Solved is now on the Forums
|
1
|
January 14, 2019
|
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Can't run relativistic calcs with decontracted basis sets
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5
|
December 28, 2018
|
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Energies of the scf cycles
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3
|
January 8, 2019
|
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Nested parallelism?
|
18
|
March 18, 2018
|
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Optimisation under edf2 dft
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6
|
December 18, 2018
|
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Software To read psi4 output particularly vibration analysis
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5
|
January 2, 2019
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Scratch Directory creation
|
2
|
January 4, 2019
|
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EDA analysis with psi4
|
16
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March 16, 2017
|
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Problems with DKH calculations
|
5
|
May 26, 2018
|
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Installation problem with psi dmrg
|
10
|
February 13, 2016
|
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MP2FIT auxillary basis set for DFMP2
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6
|
December 14, 2018
|
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Multiple calls of psi4.properties at cc level
|
1
|
December 14, 2018
|
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Excited state pes
|
5
|
December 7, 2018
|
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SAPT0 how can I know the accuracy of the interaction components?
|
3
|
November 27, 2018
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SAPT0 on Ca, Mg complexes
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4
|
September 26, 2018
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Calculation of IR intensities
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3
|
October 31, 2018
|
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ISAPT partitioning that cuts 2 sigma bonds in 1 fragment
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4
|
November 7, 2018
|
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A-SAPT calculations / analysis
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6
|
November 14, 2018
|
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Optional XML Output from psi4 invocation
|
8
|
November 21, 2018
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