Failed to read orbitals in a triplet PP calculation

jxzou-MOKIT · December 18, 2022, 2:39am

Dear Q-Chem developers and users,
I’m using Q-Chem 5.0 and find a problem in reading initial orbitals in a triplet PP calculation. The error information in the output file is Error reading in TMP file 169/0 (18432), and the error information on the screen is Error reading in TMP file 169/0 (18432): No such file or directory. But file 169.0 was put by me into the temporary directory. The input file is

$comment
 file generated by fch2qchem utility of MOKIT
$end

$molecule
0 3
C          -1.75771966         0.40380047         0.00000000
H          -1.22455591        -0.52390445         0.00000000
H          -2.82771966         0.40380047         0.00000000
C          -1.08244535         1.57877777         0.00000000
H          -1.61560910         2.50648269         0.00000000
C           0.45755465         1.57877777         0.00000000
H           0.99071839         0.65107285         0.00000000
C           1.13979805         2.74972225         0.00000000
H           0.61215558         3.68057853         0.00000000
H           2.20977916         2.74336495         0.00000000
$end

$rem
method hf
unrestricted false
basis gen
scf_guess read
scf_convergence 8
thresh 12
purecart 1111
sym_ignore true
correlation pp
gvb_n_pairs 10
gvb_restart true
gvb_do_rohf 10
gui = 2
$end

$basis
C  0
S   6   1.00
   3.04752488E+03   1.83473713E-03
   4.57369518E+02   1.40373228E-02
   1.03948685E+02   6.88426223E-02
   2.92101553E+01   2.32184443E-01
   9.28666296E+00   4.67941348E-01
   3.16392696E+00   3.62311985E-01
SP  3   1.00
   7.86827235E+00  -1.19332420E-01   6.89990666E-02
   1.88128854E+00  -1.60854152E-01   3.16423961E-01
   5.44249258E-01   1.14345644E+00   7.44308291E-01
SP  1   1.00
   1.68714478E-01   1.00000000E+00   1.00000000E+00
****
H  0
S   3   1.00
   1.87311370E+01   3.34946043E-02
   2.82539436E+00   2.34726953E-01
   6.40121692E-01   8.13757326E-01
S   1   1.00
   1.61277759E-01   1.00000000E+00
****
H  0
S   3   1.00
   1.87311370E+01   3.34946043E-02
   2.82539436E+00   2.34726953E-01
   6.40121692E-01   8.13757326E-01
S   1   1.00
   1.61277759E-01   1.00000000E+00
****
C  0
S   6   1.00
   3.04752488E+03   1.83473713E-03
   4.57369518E+02   1.40373228E-02
   1.03948685E+02   6.88426223E-02
   2.92101553E+01   2.32184443E-01
   9.28666296E+00   4.67941348E-01
   3.16392696E+00   3.62311985E-01
SP  3   1.00
   7.86827235E+00  -1.19332420E-01   6.89990666E-02
   1.88128854E+00  -1.60854152E-01   3.16423961E-01
   5.44249258E-01   1.14345644E+00   7.44308291E-01
SP  1   1.00
   1.68714478E-01   1.00000000E+00   1.00000000E+00
****
H  0
S   3   1.00
   1.87311370E+01   3.34946043E-02
   2.82539436E+00   2.34726953E-01
   6.40121692E-01   8.13757326E-01
S   1   1.00
   1.61277759E-01   1.00000000E+00
****
C  0
S   6   1.00
   3.04752488E+03   1.83473713E-03
   4.57369518E+02   1.40373228E-02
   1.03948685E+02   6.88426223E-02
   2.92101553E+01   2.32184443E-01
   9.28666296E+00   4.67941348E-01
   3.16392696E+00   3.62311985E-01
SP  3   1.00
   7.86827235E+00  -1.19332420E-01   6.89990666E-02
   1.88128854E+00  -1.60854152E-01   3.16423961E-01
   5.44249258E-01   1.14345644E+00   7.44308291E-01
SP  1   1.00
   1.68714478E-01   1.00000000E+00   1.00000000E+00
****
H  0
S   3   1.00
   1.87311370E+01   3.34946043E-02
   2.82539436E+00   2.34726953E-01
   6.40121692E-01   8.13757326E-01
S   1   1.00
   1.61277759E-01   1.00000000E+00
****
C  0
S   6   1.00
   3.04752488E+03   1.83473713E-03
   4.57369518E+02   1.40373228E-02
   1.03948685E+02   6.88426223E-02
   2.92101553E+01   2.32184443E-01
   9.28666296E+00   4.67941348E-01
   3.16392696E+00   3.62311985E-01
SP  3   1.00
   7.86827235E+00  -1.19332420E-01   6.89990666E-02
   1.88128854E+00  -1.60854152E-01   3.16423961E-01
   5.44249258E-01   1.14345644E+00   7.44308291E-01
SP  1   1.00
   1.68714478E-01   1.00000000E+00   1.00000000E+00
****
H  0
S   3   1.00
   1.87311370E+01   3.34946043E-02
   2.82539436E+00   2.34726953E-01
   6.40121692E-01   8.13757326E-01
S   1   1.00
   1.61277759E-01   1.00000000E+00
****
H  0
S   3   1.00
   1.87311370E+01   3.34946043E-02
   2.82539436E+00   2.34726953E-01
   6.40121692E-01   8.13757326E-01
S   1   1.00
   1.61277759E-01   1.00000000E+00
****
$end

You can find the input, output and temporary binary files in this repository. For a better comparison, the files of a singlet PP calculation for the same molecule is also provided, where MOs from file 169.0 is successfully found and read.

ericb · February 9, 2023, 10:22pm

Can you provide the input(s) you’re using to generate the initial orbitals?

jxzou-MOKIT · February 10, 2023, 6:08am

Hi, thanks for your reply. The initial guess orbitals are not generated by a previous Q-Chem job, but from a .fch file. Taking the singlet PP calculation as an example, by running

fch2qchem butadiene_S_uhf_uno_asrot.fch -gvb 11

where 11 means 11 pairs/geminals. The Q-Chem input file xxx.in and temporary binary files will be generated. Geometry, basis set data and necessary keywords are written in the generated input file. Then simply submit the job to qchem and GVB-PP calculation will converge soon. For the triplet PP calculation, similarly, running

fch2qchem butadiene_T_uhf_uno_asrot.fch -gvb 10

Here only 10 pairs are specified since the 11-th pair turn into two singly occupied orbitals in spin triplet.

You can find the singlet and triplet .fch files in this repository.

If you are interested in how the .fch file is obtained. Here are the details:
The fch2qchem is a utility from the open-sourced program MOKIT. The file butadiene_S_uhf_uno_asrot.fch contains paired localized orbitals from a previous multi-step calculation. The .fch file is obtained by an automatic procedure UHF → UNO → paired localized orbitals → GVB initial guess, which is achieved by the automatic multireference calculation utility automr in MOKIT. The original input file is only a .gjf file:

%mem=48GB
%nprocshared=48
#p GVB/6-31G

mokit{gvb_prog=qchem}

0 1
C       -1.75771966    0.40380047    0.0
H       -1.22455591   -0.52390445    0.0
H       -2.82771966    0.40380047    0.0
C       -1.08244535    1.57877777    0.0
H       -1.61560910    2.50648269    0.0
C        0.45755465    1.57877777    0.0
H        0.99071839    0.65107285    0.0
C        1.13979805    2.74972225    0.0
H        0.61215558    3.68057853    0.0
H        2.20977916    2.74336495    0.0

Everything is done automatically by running

automr butadiene_S.gjf >butadiene_S.out 2>&1

You can find all these files of a singlet job in the package butadiene_S.zip of the repository. Thanks for your patience if you read here.