Is TSVDW and MBD only working for CHNO atoms (water works) and not for other elemenrs, in particular transition metals?
For TiCl4 the progam chrashes.
$molecule
0 1
Ti 0.000000000 0.000000000 1.090000000
Cl 0.000000000 0.000000000 -1.198000000
Cl -1.078000000 -1.868000000 1.853000000
Cl 2.157000000 0.000000000 1.853000000
Cl -1.078000000 1.868000000 1.853000000
$end
$rem
METHOD PBE
JOB_TYPE SP
SCF_GUESS SAD
BASIS def2-SVP Basis Set
ECP def2-ECP
SCF_CONVERGENCE 8
!MBDVDW TRUE !vdw settings
TSVDW 1
$end
±-----------------------------------------+
| Calculate Hirshfeld volumes |
±-----------------------------------------+
Requested basis set is def2-SVP
There are 11 shells and 31 basis functions
A cutoff of 1.0D-12 yielded 66 shell pairs
There are 546 function pairs ( 750 Cartesian)
Requested basis set is def2-SVP
There are 11 shells and 31 basis functions
A cutoff of 1.0D-12 yielded 66 shell pairs
There are 546 function pairs ( 750 Cartesian)
FileMan error: End of file reached prematurely reading (84872) bytes in file UNKNOWN FILE
Path: /scratch/qchem20314/1657.0: No such file or directory
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 348:
FileMan error: End of file reached prematurely reading (84872) bytes in file UNKNOWN FILE
Path: /scratch/qchem20314/1657.0