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一声叹息010

木虫 (小有名气)

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虫号: 1502781

[交流] 抛砖引玉：turbomole手册的例子

Tutorial_6-3.pdf中出现的前几个例子

First exercise! P10

define

This is the first exercise, where we do a HF calculation on benzene
a ! benzene
y
desy
ired
*
*
eht

*
dscf > dscf.out
cat energy
cat dscf.out
就能看到计算结果了，其中就包括了Tutorial所指的9次迭代后收敛，总能量为-230.51807365370

Second exercise！P11

define

This is the second exercise,we do a geometry optimization with RI-DFT on benzene
a ! benzene
y
desy
ired
*
*
eht

dft
on

ri
on

*
jobex -ri
ll
cat job.last
cat GEO_OPT_CONVERGED
grep cycle gradient
t2x -c > benzene_opt.xyz
dist

Semi-direct runs with dscf P30

define

a ! p10
y
desy
ired
*
b all def-TZVP
*
eht

*
ll
cp mos mos.save
dscf > dscf.out
cp statistics statistics.save
cp mos.save mos
define

scf
ints
y
2000 MB twoint
*

*
dscf > dscf.out2
cat statistics
cat statistics.save

期待高手继续盖楼

（在此，要谢谢pwzhou，我三个月前问了他一个问题，他很及时的回复了，由于我对小木虫的悉心回复方式不熟悉，直到今天才看到。）

MP2 def-SVP

define

MP2
a ! c8h8
y
desy
ired
*
bb all def-SVP
*
eht

mp2
cbas
*
other
emp2
*
memory
600
*
*
dscf > dscf.out
mp2prep -e -p 2000 -m 700
rimp2 > rimp2.out
mpgrad > mpgrad.out
cat energy
显示能量为：
$energy SCF SCFKIN SCFPOT MP2
1 -307.1611495174 306.236826 -613.397975 -1.083319065120

MP2 def-TZVPP

define

MP2 with def-TZVPP on c8h8
a ! c8h8
y
desy
ired
*
bb all def-TZVPP
*
eht

mp2
cbas
*
other
emp2
*
memory
600
*
*
dscf > dscf.out
mp2prep -e -p 2000 -m 700
rimp2 > rimp2.out
mpgrad > mpgrad.out
cat energy
显示能量为：
$energy SCF SCFKIN SCFPOT MP2
2 -307.4885751234 307.870171 -615.358746 -1.446294690665[ Last edited by 一声叹息010 on 2012-9-10 at 08:32 ]

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