[molpro-user] Different ROHF energy on molpro2006 and 2009
Hao Feng
fenghao at mail.xhu.edu.cn
Thu Mar 10 00:39:12 GMT 2011
Dear Molpro Users,
I just tested the ROHF energy of an open shell molecule by using molpro2009. However, I found that it's different from that by PSI3, CFOUR and Gaussian. So I asked my friend in USA to do the computation by molpro2006. It's curious to find that molpro2006 gave the same energy as PSI3, CFOUR and Gaussian did. Of course, the orbital energies are different.
The input parameters are very simple:
***, test
print,basis,orbitals
{gthresh,optgrad=1.0d-8,energy=1.d-08}
geometry={ang
F
H 1 RFH
N 2 RNH1 1 NHF
H 3 RNH2 2 HNH 1 HNHF1
H 3 RNH2 2 HNH 1 HNHF2
}
RFH = 1.516342686704521
RNH1 = 1.045983157323055
NHF = 109.819543901404572
RNH2 = 1.018269885054718
HNH = 112.777687641596941
HNHF1= 64.446118736239796
HNHF2= -64.446118736239796
basis=aug-cc-pVDZ
{rhf
wf, spin=1, symmetry=1
occ, 8, 2
closed, 7, 2
!open, 8.1
}
===============================
Here's ITERATION of molpro 2006:
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -155.45562751 192.113134 0.000000 0.198769 2.829883 0
2 0.000D+00 0.155D-01 -155.18324665 185.479212 0.000000 0.372252 -1.338398 1
3 0.469D-01 0.321D-01 -155.51364091 190.427758 0.000000 0.125240 2.849837 2
4 0.404D-01 0.842D-02 -155.48011690 187.667101 0.000000 0.274519 0.924929 1
5 0.219D-01 0.137D-01 -155.53847879 189.148906 0.000000 0.204770 1.837293 2
6 0.116D-01 0.192D-02 -155.54109836 189.390427 0.000000 0.185367 2.092388 3
7 0.323D-02 0.932D-03 -155.54148002 189.448409 0.000000 0.186380 2.118059 4
8 0.761D-03 0.752D-03 -155.54171122 189.429110 0.000000 0.187281 2.130760 5
9 0.448D-03 0.489D-03 -155.54205321 189.473347 0.000000 0.184940 2.201274 6
10 0.862D-03 0.471D-03 -155.54247471 189.518009 0.000000 0.180305 2.314999 7
11 0.167D-02 0.217D-03 -155.54250159 189.500748 0.000000 0.180110 2.313510 8
12 0.278D-03 0.525D-04 -155.54251625 189.531565 0.000000 0.177308 2.369530 9
13 0.735D-03 0.554D-04 -155.54252498 189.512130 0.000000 0.178826 2.341206 9
14 0.346D-03 0.156D-04 -155.54252616 189.516344 0.000000 0.178509 2.348071 9
15 0.846D-04 0.272D-05 -155.54252618 189.516819 0.000000 0.178504 2.348725 9
16 0.867D-05 0.722D-06 -155.54252618 189.516890 0.000000 0.178510 2.348815 9
17 0.196D-05 0.226D-06 -155.54252618 189.516964 0.000000 0.178504 2.348965 7
18 0.200D-05 0.499D-07 -155.54252618 189.516959 0.000000 0.178505 2.348953 7
19 0.203D-06 0.162D-07 -155.54252618 189.516957 0.000000 0.178505 2.348954 0
and molpro 2009:
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -155.45562749 192.113129 0.00000 0.19877 2.82988 0
2 0.000D+00 0.155D-01 -155.42112997 186.552535 0.00000 0.31821 0.10373 1
3 0.333D-01 0.201D-01 -155.53678475 189.060911 0.00000 0.21312 1.59237 2
4 0.187D-01 0.169D-02 -155.53910509 189.125683 0.00000 0.20576 1.63452 3
5 0.318D-02 0.524D-03 -155.53947982 189.147665 0.00000 0.20428 1.68098 4
6 0.103D-02 0.401D-03 -155.53968813 189.184512 0.00000 0.20437 1.72817 5
7 0.506D-03 0.399D-03 -155.53986246 189.211203 0.00000 0.20330 1.77068 6
8 0.418D-03 0.432D-03 -155.53951031 189.144956 0.00000 0.20624 1.68025 7
9 0.904D-03 0.377D-03 -155.53908373 189.015652 0.00000 0.21428 1.49466 8
10 0.181D-02 0.232D-03 -155.53906980 188.975868 0.00000 0.21722 1.44950 9
11 0.370D-03 0.635D-04 -155.53905514 188.941258 0.00000 0.21998 1.40235 9
12 0.439D-03 0.169D-04 -155.53905563 188.935012 0.00000 0.22073 1.39144 9
13 0.135D-03 0.801D-05 -155.53905583 188.935971 0.00000 0.22087 1.39392 9
14 0.518D-04 0.102D-04 -155.53905588 188.935579 0.00000 0.22095 1.39309 9
15 0.208D-04 0.185D-05 -155.53905589 188.935700 0.00000 0.22098 1.39307 9
16 0.422D-05 0.319D-06 -155.53905589 188.935532 0.00000 0.22100 1.39287 9
17 0.231D-05 0.106D-06 -155.53905589 188.935568 0.00000 0.22100 1.39291 8
18 0.536D-06 0.339D-07 -155.53905589 188.935568 0.00000 0.22100 1.39291 0
The output files are attached.
Does anyone have any suggestion?
Thanks a lot!
Hao
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