[molpro-user] problem regarding mrci
Peter Knowles
KnowlesPJ at Cardiff.ac.uk
Thu Dec 11 13:31:50 GMT 2008
Your input has numerous errors! Here is one that has a chance of
working (it is too long for me to really check). Note that there is a
hint of a conceptual misunderstanding of state-averaged MCSCF in your
input. If you do two or more states together, you get just one set of
orbitals. If you want separate orbitals for subsequent state-selective
CI, you should run multi several times.
Peter
***,coupling constants
memory,300,m;
basis = aug-cc-pvdz
geomtyp = xyz
geometry = {5,
cartecian
b 0.000000 0.000000 0.692984
b -0.002771 1.607144 0.509578
b 0.005670 0.785356 -0.856070
b -0.005670 -0.785356 -0.856070
b 0.002771 -1.607144 0.509578
}
{rhf;occ,7,6;open,1.2;wf,25,2,1,save,2130.3;}
{multi;occ,9,8;closed,6,3;start,2130.3;wf,25,2,1;state,2;
wf,25,1,1;state,2;}
{mrci;occ,9,8;closed,6,3;wf,25,2,1;state,2;option,maxiti=126;}
{mrci;occ,9,8;closed,6,3;wf,25,1,1;state,2;option,maxiti=126;}
On 11 Dec 2008, at 04:32, Rajagopala Reddy seelam wrote:
> hai,
> I am trying to get the excited state energies of b5 cluster
> using mrci method with cas space (7,8).following is my input
>
> !Distortion along normal mode N 2 by - 0.100 Q
> ***,coupling constants
> memory,300,m;
> basis = aug-cc-pvdz
> geomtyp = xyz
> geometry = {5,
> cartecian
> b 0.000000 0.000000 0.692984
> b -0.002771 1.607144 0.509578
> b 0.005670 0.785356 -0.856070
> b -0.005670 -0.785356 -0.856070
> b 0.002771 -1.607144 0.509578
> end}
> rhf,occ,7,5;open,1.2;wf,25,2,1,save,2130.3;
> multi;occ,9,8;closed,6,3;start,2130.3;wf,25,2,1;state,2;orbital,
> 2141.2;
> wf,25,1,1;state,2;orbital,2142.2;
> mrci,occ,9,8;closed,6,3;start,2141.2;wf,25,2,1;state,2;maxiti=126;
> mrci,occ,9,8;closed,6,3;start,2142.2;wf,25,1,1;state,2;maxiti=126;
>
> The first mrci calculation successfully completed.for the second
> mrci calculation it showing the following error message.
>
>
> SETTING MAXITI = 126.00000000
>
> 1PROGRAM * CI (Multireference internally contracted CI) Authors:
> H.-J. Werner, P.J. Knowles, 1987
>
>
>
> ERROR EXIT
> CURRENT STACK: CIINP CIPRO MAIN
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 20 72.87 600 500 700
> 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM
> ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210
> 1080 1600 129 1650 1300 1700 1380
> V H0 H01
> AOSYM SMH P2S MOLCAS ERIS OPER JKOP
>
> 2 4 0.94 700 1000 2100
> 2142
> GEOM BASIS RHF
> MCSCF
>
> PROGRAMS * TOTAL MRCI MRCI MULTI RHF-
> SCF INT
> CPU TIMES * 14282.34 0.00 14263.88 12.28
> 3.36 2.77
> REAL TIME * 14464.38 SEC
> DISK USED * 1.42 GB
>
> **********************************************************************************************************************************
>
> GA ERROR termxy
>
> GA ERROR ^@^@^@^@
> 0:0:termxy:: 0
> 0: ARMCI aborting 0 (0).
> tmp = /home/smgr1/pdir//usr/local/lib/molpro-mpp-Linux-i686-
> i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe.p
> Creating: host=galaxy.chem.uohyd.ernet.in, user=smgr1,
> file=/usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/
> molprop_2002_6_i4_p4_tcgmsg.exe, port=58754
>
>
> I had some other problem with some distorted geometry of the above
> compound.Now it is memory problem.The following is my input.
>
> !Distortion along normal mode N 1 by + 0.100 Q
> ***,coupling constants
> memory,300,m;
> basis = aug-cc-pvdz
> geomtyp = xyz
> geometry = {5,
> cartecian
> b 0.008160 0.000000 0.692984
> b -0.004628 1.607144 0.509578
> b 0.000548 0.785356 -0.856070
> b 0.000548 -0.785356 -0.856070
> b -0.004628 -1.607144 0.509578
> end}
> rhf,occ,8,5;open,1.2;wf,25,2,1,save,2130.3;
> multi;occ,10,7;closed,6,3;start,2130.3;wf,25,2,1;state,2;orbital,
> 2141.2;
> wf,25,1,1;state,2;orbital,2142.2;
> mrci,occ,10,7;closed,6,3;start,2141.2;wf,25,2,1;state,2;maxiti=126;
> mrci,occ,10,7;closed,6,3;start,2142.2;wf,25,1,1;state,2;maxiti=126;
>
> In this case first mrci command was successfully completed but the
> second mrci command showing the problem
> the following is the error message
>
>
> SETTING MAXITI = 126.00000000
>
> 1PROGRAM * CI (Multireference internally contracted CI) Authors:
> H.-J. Werner, P.J. Knowles, 1987
>
>
>
> ERROR EXIT
> CURRENT STACK: CIINP CIPRO MAIN
>
>
>
> **********************************************************************************************************************************
> insufficient memory available - require 15
> have 0
> the request was for real words
>
> ERROR EXIT
> CURRENT STACK: CIINP CIPRO MAIN
>
> RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
>
> EMERGENCY STOP
>
> GA ERROR termxy
>
> GA ERROR ^@^@^@^@
> -1087843272(s):0:termxy:: 0
> tmp = /home/smgr1/pdir//usr/local/lib/molpro-mpp-Linux-i686-
> i4-2002.6/molprop_2002_6_i4_p4_tcgmsg.exe.p
> Creating: host=galaxy.chem.uohyd.ernet.in, user=smgr1,
> file=/usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6/
> molprop_2002_6_i4_p4_tcgmsg.exe, port=59070
> "m01.out" 647L, 32235C
>
> I increased the memory from 300 to 500 but it showing that cannot
> allowcate such memory.Are these occuring from the system default.
> One more doubt I am saving the Mcscf orbital into 2141.2 and 2142.2,
> but all orbitals are saved into 2142.2.
>
> Can anyone give the remedy for these problems.
> Rajagopala
> Reddy.Seelam
>
>
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
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