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ECP Convergence Failures #1338

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JonathonMisiewicz opened this Issue Nov 7, 2018 · 0 comments

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JonathonMisiewicz commented Nov 7, 2018

Yet another issue rescued from the the forums. The user reports using conda's 1.2.1 to attempt to converge a molecule with ECPs and observes a spread in deltaE between reactant and product of over 1000 kcal/mol, depending on basis set.

Suspecting some catastrophic case of landing on an excited state, I ran a modified version of the input file on the cluster, using 1.3a2.dev122. I doubled the memory allocation and replaced the attempt to unpickle with simply calling the energy with 'b3lyp' directly. While I was able to reproduce his small-basis energy, the large-basis energy never even began. Psi segfaulted after Total Energy Delta E RMS |[F,P]|, and std::cout got hit with over 500 counts of Failed to converge:, which can only happen due to this line.

So the ECP integrals won't even converge for me, and the SCF converges to garbage for our user. Because this is a transition metal, we can't immediately rule out excited state problems, but Failed to converge: points to ECP problems.

User's Input File:

# This is a psi4 input file auto-generated from the database() wrapper.

core.print_out('\n')
p4util.banner(' Database MOR41 Computation: Reagent MOR41-PR07-reagent \n    ')
core.print_out('\n')


molecule dbmol {
    units Angstrom
    no_com
    no_reorient
    0 1
    W               -0.000070400000    -0.017989600000    -0.146457100000
    C                0.000157200000     1.955377300000    -0.631545200000
    O                0.000411800000     3.068043100000    -0.986288700000
    C                0.000004600000     0.271128000000     1.825131000000
    O                0.000003100000     0.436870000000     2.983755900000
    C                0.000079000000    -2.055167300000    -0.056719200000
    O                0.000369700000    -3.220382300000    -0.103637600000
    H                0.422788400000    -0.287137400000    -1.984721800000
    H               -0.422970800000    -0.287404200000    -1.985319300000
    P               -2.498968200000     0.054091800000    -0.052469100000
    C               -3.398360300000    -0.535031900000    -1.584174500000
    H               -4.468441100000    -0.526892600000    -1.348265500000
    C               -3.356878400000    -0.865573300000     1.355714100000
    H               -3.371868200000    -0.108729700000     2.151443200000
    C               -3.157712400000     1.802287600000     0.144667000000
    H               -2.704252500000     2.317272900000    -0.711479200000
    C                3.158107500000     1.802481500000     0.146809300000
    P                2.499417800000     0.054538100000    -0.052471700000
    H                4.468463700000    -0.525230000000    -1.349702400000
    H                2.705790900000     2.318402900000    -0.709381300000
    C                3.358098800000    -0.866609200000     1.354368100000
    H                3.374620800000    -0.110180300000     2.150474500000
    C               -4.805511900000    -1.297741000000     1.073085200000
    H               -5.254728700000    -1.674152000000     1.999881200000
    H               -4.835629400000    -2.112614900000     0.342511600000
    H               -5.434310400000    -0.486090300000     0.702882400000
    C               -2.560531500000    -2.067317500000     1.879344900000
    H               -3.061648100000    -2.475072300000     2.765696100000
    H               -1.542735600000    -1.790111500000     2.156345200000
    H               -2.501752200000    -2.863967000000     1.131819400000
    C               -4.680578800000     1.979997900000     0.065888300000
    H               -4.916432600000     3.048909800000    -0.001308900000
    H               -5.169896500000     1.596146400000     0.966264000000
    H               -5.123495400000     1.487333900000    -0.804742400000
    C               -2.618029800000     2.465249900000     1.419594100000
    H               -2.906610500000     3.522573500000     1.432737600000
    H               -1.529918400000     2.405362800000     1.476662200000
    H               -3.033061600000     1.997312800000     2.319029600000
    C               -3.156120400000     0.402360000000    -2.773590000000
    H               -3.624805500000    -0.011995200000    -3.673909400000
    H               -2.084672200000     0.514366300000    -2.975522500000
    H               -3.570938900000     1.399990900000    -2.605324600000
    C               -2.983408700000    -1.970962500000    -1.930114600000
    H               -3.139122600000    -2.660074400000    -1.095275000000
    H               -1.922494900000    -2.013238900000    -2.196445300000
    H               -3.565671300000    -2.333115000000    -2.785725800000
    C                4.681143700000     1.979452700000     0.069932400000
    H                5.169200400000     1.594107000000     0.970364900000
    H                4.917733700000     3.048301200000     0.004377900000
    H                5.124722600000     1.487610300000    -0.800835900000
    C                2.617304900000     2.464485800000     1.421754200000
    H                3.030128100000     1.994753700000     2.321273700000
    C                2.982560800000    -1.967591100000    -1.933470700000
    H                1.529026700000     2.406081300000     1.476946600000
    H                2.907394000000     3.521374000000     1.436786500000
    C                3.156164200000     0.407188300000    -2.773025600000
    H                1.921746200000    -2.008793700000    -2.200354200000
    H                3.564969200000    -2.328960800000    -2.789307000000
    H                3.137352200000    -2.657957400000    -1.099490900000
    C                3.398322700000    -0.532419600000    -1.585326900000
    H                3.622375400000    -0.006874700000    -3.674767900000
    H                3.573575400000     1.403617700000    -2.603965500000
    H                2.084603000000     0.521976000000    -2.972940400000
    C                4.806061200000    -1.299837300000     1.069941600000
    H                5.255832800000    -1.677434300000     1.995985100000
    H                5.435230800000    -0.488422700000     0.699837500000
    H                4.834740800000    -2.114113900000     0.338643400000
    C                2.561315100000    -2.067960800000     1.878190500000
    H                2.501285900000    -2.864212200000     1.130337600000
    H                1.543963400000    -1.790105100000     2.156196500000
    H                3.062895500000    -2.476510500000     2.763911500000


}

core.set_memory_bytes(15000000000)

core.set_global_option('BASIS', 'DEF2-TZVP')
core.set_global_option('BASIS_GUESS', 'DEF2-SVP')

core.set_global_option('WRITER_FILE_LABEL', 'MOR41-PR07-reagent')

pickle_kw = ("""(dp0
S'db_func'
p1
cpsi4.driver.driver
energy
p2
sS'db_name'
p3
S'MOR41'
p4
sS'db_mode'
p5
S'sow'
p6
sS'name'
p7
S'B3LYP'
p8
s.""")

kwargs = pickle.loads(pickle_kw)
electronic_energy = energy(**kwargs)

core.print_variables()
core.print_out('\nDATABASE RESULT: computation 11258 for reagent MOR41-PR07-reagent yields electronic energy %20.12f\n' % (electronic_energy))

core.set_variable('NATOM', dbmol.natom())

# This is a psi4 input file auto-generated from the database() wrapper.

core.print_out('\n')
p4util.banner(' Database MOR41 Computation: Reagent MOR41-H2-reagent \n    ')
core.print_out('\n')


molecule dbmol {
    units Angstrom
    no_com
    no_reorient
    0 1
    H                0.798743700000     0.046507300000     0.075739400000
    H                1.071087200000     0.408924800000     0.665066700000


}

core.set_memory_bytes(15000000000)

core.set_global_option('BASIS', 'DEF2-TZVP')
core.set_global_option('BASIS_GUESS', 'DEF2-SVP')

core.set_global_option('WRITER_FILE_LABEL', 'MOR41-H2-reagent')

pickle_kw = ("""(dp0
S'db_func'
p1
cpsi4.driver.driver
energy
p2
sS'db_name'
p3
S'MOR41'
p4
sS'db_mode'
p5
S'sow'
p6
sS'name'
p7
S'B3LYP'
p8
s.""")

kwargs = pickle.loads(pickle_kw)
electronic_energy = energy(**kwargs)

core.print_variables()
core.print_out('\nDATABASE RESULT: computation 11258 for reagent MOR41-H2-reagent yields electronic energy %20.12f\n' % (electronic_energy))

core.set_variable('NATOM', dbmol.natom())
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