Hi,

I am trying using AO-XSAPT(KS)-D3 with fragment wavefunctions inherited from previous scf jods using scf_guess fragmo.

But I encountered problems.

I simplify my model into a unrestricted Li2 AO-XSAPT-D3 model with opposite spin on two atoms, given the error information is the same.

The fragmo step in this system seems redundant but just for demonstrating the error.

final out:

"

**************************************

* *

* XPOLMAN *

* Leif D. Jacobson *

* and *

* John M. Herbert *

* *

**************************************

XPOL setup time 0.07 (cpu) 0.07 (wall)

Requested basis set is aug-cc-pVTZ

There are 28 shells and 92 basis functions

A cutoff of 1.0D-14 yielded 406 shell pairs

There are 4446 function pairs ( 6399 Cartesian)

Smallest overlap matrix eigenvalue = 2.62E-05

Smallest overlap matrix eigenvalue = 2.62E-05

Guess MOs from SCF MO coefficient file

Reading MOs from coefficient file

Reading MOs from coefficient file

Q-Chem fatal error occurred in module /home/scratch/svnadmin/10478_zgan/qchem/libmdc/newfileman.C, line 293:

Error reading in TMP file 869/0 (135424)

p0_67826: p4_error: interrupt SIGx: 6

"

What's the content of 869.0 file? -save of previous job didn't creat this file.

The decomposition without MO read can be completed.

I submitted jobs through specifying the savedir and below is the input:

#1

fragmo guess:

"

$rem

JOBTYPE SP

SCF_GUESS FRAGMO

SCF_PRINT_FRGM TRUE

scf_print true

sym_ignore true

basis aug-cc-pvtz

GUI 2

UNRESTRICTED TRUE

method hf

$end

$molecule

0 1

--

0 2

Li 0.0 0.0 1.0

--

0 -2

Li 0.0 0.0 -1.0

$end

"

#2

read and re-scf: ! just for ensurence and this step can produce a .fchk with the whole-system wavefuctions suitable for third-party visualization software,

otherwise, it will be visualized only containing the last fragment.

"

$rem

JOBTYPE SP

SCF_GUESS read

sym_ignore true

basis aug-cc-pvtz

GUI 2

UNRESTRICTED TRUE

method hf

SCF_FINAL_PRINT 4

print_orbitals true

$end

$molecule

read

$end

"

#3

Final AO-XSAPT-D3:

"

$rem

gui 2

scf_guess read

unrestricted true

sym_ignore true

exchange hf

basis aug-cc-pvtz

xpol true

xpol_mpol_order gas

xpol_print 3

sapt_print 3

sapt true

sapt_ao true

sapt_order 2

sapt_basis dimer

sapt_exchange s_inverse

sapt_disp_corr true

sapt_disp_version 3

sapt_dscf true

sapt_cphf true

mem_total 62000

mem_static 4000

ao2mo_disk 50000

thresh 14

scf_convergence 8

$end

$molecule

0 1

--

0 2

Li 0.0 0.0 1.0

--

0 -2

Li 0.0 0.0 -1.0

$end

"

Besides, the model of H2 can not complete even without MO read

"

**************************************************************

SAPT

Leif D. Jacobson, Ka Un Lao, John M. Herbert

**************************************************************

...

...

===========================================================

CPHF solver time: 0.16 (cpu) 0.15 (wall)

===========================================================

K construction time: CPU 0.01 s wall 0.01 s

K construction time: CPU 0.01 s wall 0.01 s

K[O] Non-systematic Exchange Matrices Time: 0.01 (cpu) 0.01 (wall)

MKL ERROR: Parameter 4 was incorrect on entry to DGETRF

Info = -4

Q-Chem fatal error occurred in module /home/scratch/svnadmin/10478_zgan/qchem/liblas/MatInvert.C, line 54:

Call to dgetrf failed in MatInvert

p0_67346: p4_error: interrupt SIGx: 6

"

And sometimes I found this error , I don't know what's the reason.

What is GH standing for? It it a input format error? The input looks the same with above steps.

"

**************************************

* *

* XPOLMAN *

* Leif D. Jacobson *

* and *

* John M. Herbert *

* *

**************************************

XPOL setup time 0.08 (cpu) 0.08 (wall)

Requested basis set is aug-cc-pVTZ

There are 28 shells and 92 basis functions

A cutoff of 1.0D-14 yielded 406 shell pairs

There are 4446 function pairs ( 6399 Cartesian)

Smallest overlap matrix eigenvalue = 2.62E-05

Smallest overlap matrix eigenvalue = 2.62E-05

Unexpected End of File for file

/home/wangzg/Q-Chem4.4/Build/qcaux/basis/aug-cc-pVTZ.bas

was found while looking for Atomic Symbol GH.

Check to see if this file has a basis for that atomic symbol.

The input format searched for here should be:

<atomic symbol> <0>

Q-Chem fatal error occurred in module /home/scratch/svnadmin/10478_zgan/qchem/forms1/AtomicBasis.C, line 833:

Basis not supported for the above atom.

p0_66392: p4_error: interrupt SIGx: 6

"

Thanks for your patience and looking for your help.

Best regards.