若要使用 Shell 跑計算，最好是有固定的格式，此時可以寫模版以便使用。
使用換理論方法計算的 Shell 計算 Ar 會用到 Ar_template_MP2_pVTZ.com：
What is Shell?
%nprocshared=6
%mem=16GB
%chk=FileName.chk
# mp2/gen opt=(calcfc,cartesian,maxcyc=50) freq SCF=XQC
notdf 0
aug-cc-pVTZ
****
Ar 0
S 13 1.00
545000.0000000 0.455828D-04
81640.0000000 0.354108D-03
18580.0000000 0.185797D-02
5261.0000000 0.776851D-02
1717.0000000 0.274232D-01
619.9000000 0.823836D-01
241.6000000 0.201230D+00
99.7900000 0.356781D+00
43.1500000 0.349563D+00
19.1400000 0.118266D+00
7.4880000 0.560190D-02
3.2050000 0.483473D-03
0.5204000 0.292025D-04
S 13 1.00
545000.0000000 -0.129551D-04
81640.0000000 -0.100428D-03
18580.0000000 -0.529583D-03
5261.0000000 -0.221396D-02
1717.0000000 -0.796845D-02
619.9000000 -0.245803D-01
241.6000000 -0.657798D-01
99.7900000 -0.137942D+00
43.1500000 -0.201630D+00
19.1400000 -0.412834D-01
7.4880000 0.484680D+00
3.2050000 0.579224D+00
0.5204000 -0.727553D-02
S 13 1.00
545000.0000000 0.404990D-05
81640.0000000 0.313691D-04
18580.0000000 0.165646D-03
5261.0000000 0.691662D-03
1717.0000000 0.249790D-02
619.9000000 0.771074D-02
241.6000000 0.208714D-01
99.7900000 0.443965D-01
43.1500000 0.680224D-01
19.1400000 0.141350D-01
7.4880000 -0.207489D+00
3.2050000 -0.425045D+00
0.5204000 0.733627D+00
S 1 1.00
1.1960000 1.0000000
S 1 1.00
0.1954000 1.0000000
S 1 1.00
0.0685000 1.0000000
P 7 1.00
761.8000000 0.236976D-02
180.2000000 0.190199D-01
57.5000000 0.880807D-01
21.2400000 0.256377D+00
8.3880000 0.438711D+00
3.4160000 0.347569D+00
0.4523000 -0.523882D-02
P 7 1.00
761.8000000 -0.667211D-03
180.2000000 -0.532717D-02
57.5000000 -0.255494D-01
21.2400000 -0.757197D-01
8.3880000 -0.141133D+00
3.4160000 -0.932768D-01
0.4523000 0.562450D+00
P 1 1.00
1.2060000 1.0000000
P 1 1.00
0.1545000 1.0000000
P 1 1.00
0.0487000 1.0000000
D 1 1.00
5.5510000 1.0000000
D 1 1.00
1.2350000 1.0000000
D 1 1.00
0.4120000 1.0000000
D 1 1.00
0.1550000 1.0000000
F 1 1.00
0.8900000 1.0000000
F 1 1.00
0.4060000 1.0000000
****
使用換理論方法計算的 Shell 計算 He Ne Kr 會用到 template_MP2_pVTZ.com：
%nprocshared=6
%mem=16GB
%chk=FileName.chk
# mp2/aug-cc-pVTZ opt=(calcfc,cartesian,maxcyc=50) freq SCF=XQC
使用換理論方法計算的 Shell 計算 Ar 會用到 Xe_template_MP2_pVTZ.com：
%nprocshared=6
%mem=16GB
%chk=FileName.chk
# mp2/genecp opt=(calcfc,cartesian,maxcyc=50) freq SCF=XQC
notdf 0
aug-cc-pVTZ
****
Xe 0
S 9 1.00
6456.4000000 0.0002500
974.0610000 0.0016300
214.4290000 0.0047330
31.3308000 -0.0336990
19.6130000 0.2439310
8.8860900 -0.7646530
2.3250800 0.9007940
1.1842200 0.4415130
0.0921780 0.0008510
S 9 1.00
6456.4000000 -0.0001300
974.0610000 -0.0008850
214.4290000 -0.0023580
31.3308000 0.0072910
19.6130000 -0.0926390
8.8860900 0.3537950
2.3250800 -0.6158300
1.1842200 -0.4130600
0.0921780 0.1423370
S 1 1.00
0.4268540 1.0000000
S 1 1.00
0.2016450 1.0000000
S 1 1.00
0.1143000 1.0000000
S 1 1.00
0.0476000 1.0000000
P 9 1.00
191.1700000 0.0007650
22.5178000 0.0369520
10.0604000 -0.2806880
5.5576200 0.1427170
2.6962500 0.6356540
1.3076400 0.3932570
0.5306750 0.0410560
0.2224610 -0.0022510
0.0868810 0.0007740
P 1 1.00
0.6953000 1.0000000
P 9 1.00
191.1700000 -0.0003290
22.5178000 -0.0127810
10.0604000 0.1082740
5.5576200 -0.0720510
2.6962500 -0.2845800
1.3076400 -0.1852050
0.5306750 0.3583360
0.2224610 0.5883940
0.0868810 0.2572450
P 1 1.00
0.1135000 1.0000000
P 1 1.00
0.0420000 1.0000000
D 7 1.00
142.9710000 0.0007360
41.3057000 0.0053720
10.9222000 -0.0288270
6.8240800 0.1199100
3.6669600 0.3324640
1.9828900 0.3892090
1.0539900 0.2483590
D 1 1.00
0.5299030 1.0000000
D 1 1.00
0.2192000 1.0000000
D 1 1.00
0.0917000 1.0000000
F 1 1.00
0.4779000 1.0000000
F 1 1.00
0.2287000 1.0000000
****
XE 0
XE-ECP 4 28
g potential
1
2 1.0000000 0.0000000
s-g potential
3
2 40.0051840 49.9979620
2 17.8122140 281.0133030
2 9.3041500 61.5382550
p-g potential
4
2 15.7017720 67.4391420
2 15.2586080 134.8747110
2 9.2921840 14.6633000
2 8.5590030 29.3547300
d-g potential
6
2 15.1856000 35.4369080
2 14.2845000 53.1957720
2 7.1218890 9.0462320
2 6.9919630 13.2236810
2 0.6239460 0.0848530
2 0.6472840 0.0441550
f-g potential
4
2 20.8815570 -23.0892950
2 20.7834430 -30.0744750
2 5.2533890 -0.2882270
2 5.3611880 -0.3869240