Dear All,
I am having a problem when trying to run QM/MM calculations with Gaussian09 as the external program.
I keep getting this error:
"SANDER BOMB in subroutine qm2_extern_get_qm_forces
External namelist not found
Please check your input.”
But the problem is that I do have the external namelist in my input file!
Here’s my input file:
——
QMMM Test
&cntrl
imin=1,
ntx=1,
irest=0,
maxcyc=100, ncyc=50,
cut=8.0,
ifqnt=1
/
&qmmm
iqmatoms=863,864,865,866,867,868,869,870,871,872,873,891,892,893,894,895,896,897,898,899,1508,1509,1510,1511,1512,1513,1514,1515,1516,1517,1518,1846,1847,1848,1849,1850,1851,1852,1853,1854,1855,1856,1857,1858,1859,1860,1865,1866,1867,
qmcharge=-1,
spin=5
qm_theory=‘EXTERN’,
/
&gau
method = ’B3LYP’,
basis = ’6-31+G*’,
num_threads = 16,
mem=’2GB’,
/
——
Does anyone have an idea how to fix this issue?
Thanks a lot!
Sadra
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Received on Tue Aug 14 2018 - 21:00:02 PDT
