From owner-nwchem-users@emsl.pnl.gov Mon Nov 26 10:08:17 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id lAQI8GtZ025525 for ; Mon, 26 Nov 2007 10:08:17 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lAQI8G0M025524 for nwchem-users-outgoing-0915; Mon, 26 Nov 2007 10:08:16 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.23,215,1194249600"; d="scan'208,217";a="57800398" x-mimeole: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C83057.4FC19276" Subject: RE: [NWCHEM] ECP Error for Sn Date: Mon, 26 Nov 2007 10:08:13 -0800 Message-ID: <1692FA5FE0EBFD40B2B4097DAFEA887C02C9EFF1@EMAIL02.pnl.gov> In-Reply-To: <29578949.9651195880116740.pineapple1@webmail> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] ECP Error for Sn Thread-Index: AcguW2HJlcU6JaecSEOlT2Ky6VZ7cAB+84YA References: <29578949.9651195880116740.pineapple1@webmail> From: "DeJong, Wibe A" To: , "nwchem-users" X-OriginalArrivalTime: 26 Nov 2007 18:08:14.0786 (UTC) FILETIME=[50516A20:01C83057] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C83057.4FC19276 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear Liming, =20 As your pseudopotential does not have a local part, removing =20 Sn ul 2 1.0000000 0.0000000 =20 =20 will work.=20 Bert de Jong, Ph.D. Chief Scientist=20 Technical Group Lead=20 MSCF High Performance Software Development=20 Environmental Molecular Science Laboratory=20 Pacific Northwest National Laboratory=20 P.O. Box 999, Mail Stop K8-91=20 Richland, WA 99352=20 Phone: (509) 376-5290 Email: bert.dejong@pnl.gov=20 Fax: (509) 376-0420 Room: EMSL 1371=20 Web: http://mscf.emsl.pnl.gov =20 =20 ________________________________ From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of wanglm@scut.edu.cn Sent: Friday, November 23, 2007 8:55 PM To: nwchem-users Subject: [NWCHEM] ECP Error for Sn I was trying to run an CCSD(T) optimization on SnH4 with cc-pVDZ-PP basis set. The input is: =20 start SnH4 scratch_dir /state/partition1 permanent_dir /state/partition1 memory 1600 mb echo title "SnH4 CCSD(T)/cc-PVDZ(-PP) Opt Freq ECP28 Valence=3D5s5p" geometry Sn 0.0 0.0 0.0 H 1.0 1.0 1.0 H -1.0 -1.0 1.0 H 1.0 -1.0 -1.0 H -1.0 1.0 -1.0 end BASIS SPHERICAL H library cc-pVDZ Sn S 380.3660000 0.0011650 -0.0004420 28.5822000 -0.0260060 0.0057020 17.8892000 0.1660430 -0.0528940 6.9286200 -0.6589140 0.2520870 1.7839100 0.8693360 -0.4703430 0.8431380 0.4521320 -0.3161440 Sn S 0.2052280 1.0000000 =20 Sn S 0.0766360 1.0000000 =20 Sn P 18.5489000 0.0370210 -0.0090520 9.5669600 -0.1938660 0.0517620 2.2186100 0.6575940 -0.2217430 0.9214590 0.4555060 -0.1242790 0.2178580 0.0272160 0.5218530 Sn P 0.0693200 1.0000000 =20 Sn D 38.5626000 0.0042610 =20 21.7613000 -0.0068970 =20 3.6611100 0.2762770 =20 1.5583300 0.5143230 =20 0.6095230 0.3445590 =20 Sn D 0.1897000 1.0000000 =20 END ECP Sn nelec 28 Sn ul 2 1.0000000 0.0000000 =20 Sn s 2 17.4204140 279.9886820 =20 2 7.6311550 62.3778100 =20 Sn p 2 16.1310240 66.1625230 =20 2 15.6280770 132.1743960 =20 2 7.3256080 16.3394170 =20 2 6.9425190 32.4889590 =20 Sn d 2 15.5149760 36.3874410 =20 2 15.1881600 54.5078410 =20 2 5.4560240 8.6968230 =20 2 5.3631050 12.8402080 =20 Sn f 2 12.2823480 -12.5763330 =20 2 12.2721500 -16.5959440 =20 END CCSD freeze core 9 END TASK CCSD(T) OPTIMIZE =20 ------------------------------------------------------------ When I put this into NWChem47/50, i got error message pointing to input line 51(ECP): =20 =20 ------------------------------------------------------------------------ bas_check_contractions: fatal error 911 =20 ------------------------------------------------------------------------ input error at line 51: illegal character reading floating point number Sn s *......... =20 ------------------------------------------------------------------------ current input line : 51: Sn s =20 ------------------------------------------------------------------------ =20 ------------------------------------------------------------------------ There is an error in the specified basis set =20 ------------------------------------------------------------------------ =20 The basis set was downloaded from EMSL web. =20 Could anybody tell me what's going on here! Thanks! =20 Liming=20 =20 =20 ________________________________ =20 =20 ------_=_NextPart_001_01C83057.4FC19276 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
Dear Liming,
 
As your pseudopotential does not have a local = part,=20 removing
 
Sn       = ul
 =20 2           =20 1.0000000          &nbs= p;  =20 0.0000000       
 
will work.

Bert de = Jong, Ph.D. =20 Chief Scientist
Technical Group = Lead
MSCF High=20 Performance Software Development
Environmental Molecular Science = Laboratory=20
Pacific Northwest = National=20 Laboratory
P.O. Box=20 999, Mail Stop K8-91
Richland, WA 99352

Phone: (509) 376-5290 = Email:=20 bert.dejong@pnl.gov
Fax: (509) 376-0420     Room: EMSL = 1371=20
Web: http://mscf.emsl.pnl.gov

 

From: = owner-nwchem-developers@emsl.pnl.gov=20 [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of=20 wanglm@scut.edu.cn
Sent: Friday, November 23, 2007 8:55=20 PM
To: nwchem-users
Subject: [NWCHEM] ECP Error for=20 Sn

I was trying to run an CCSD(T) optimization on SnH4 with cc-pVDZ-PP = basis=20 set. The input is:

 

start SnH4

scratch_dir /state/partition1
permanent_dir = /state/partition1
memory=20 1600 mb
echo
title "SnH4 CCSD(T)/cc-PVDZ(-PP) Opt Freq ECP28=20 Valence=3D5s5p"

geometry
 Sn 0.0 0.0 0.0
 H 1.0 = 1.0=20 1.0
 H -1.0 -1.0 1.0
 H 1.0 -1.0 -1.0
 H -1.0 = 1.0=20 -1.0
end

BASIS SPHERICAL
H library = cc-pVDZ
Sn   =20 S
       =20 380.3660000          &n= bsp;  =20 0.0011650          &nbs= p; =20 -0.0004420       =20
        =20 28.5822000          &nb= sp; =20 -0.0260060          &nb= sp;  =20 0.0057020       =20
        =20 17.8892000          &nb= sp;  =20 0.1660430          &nbs= p; =20 -0.0528940       =20
         =20 6.9286200          &nbs= p; =20 -0.6589140          &nb= sp;  =20 0.2520870       =20
         =20 1.7839100          &nbs= p;  =20 0.8693360          &nbs= p; =20 -0.4703430       =20
         =20 0.8431380          &nbs= p;  =20 0.4521320          &nbs= p; =20 -0.3161440        =
Sn   =20 S
         =20 0.2052280          &nbs= p;  =20 1.0000000        =
Sn   =20 S
         =20 0.0766360          &nbs= p;  =20 1.0000000        =
Sn   =20 P
        =20 18.5489000          &nb= sp;  =20 0.0370210          &nbs= p; =20 -0.0090520       =20
         =20 9.5669600          &nbs= p; =20 -0.1938660          &nb= sp;  =20 0.0517620       =20
         =20 2.2186100          &nbs= p;  =20 0.6575940          &nbs= p; =20 -0.2217430       =20
         =20 0.9214590          &nbs= p;  =20 0.4555060          &nbs= p; =20 -0.1242790       =20
         =20 0.2178580          &nbs= p;  =20 0.0272160          &nbs= p;  =20 0.5218530        =
Sn   =20 P
         =20 0.0693200          &nbs= p;  =20 1.0000000        =
Sn   =20 D
        =20 38.5626000          &nb= sp;  =20 0.0042610       =20
        =20 21.7613000          &nb= sp; =20 -0.0068970       =20
         =20 3.6611100          &nbs= p;  =20 0.2762770       =20
         =20 1.5583300          &nbs= p;  =20 0.5143230       =20
         =20 0.6095230          &nbs= p;  =20 0.3445590        =
Sn   =20 D
         =20 0.1897000          &nbs= p;  =20 1.0000000        =
END

ECP
Sn=20 nelec 28
Sn       ul
 =20 2           =20 1.0000000          &nbs= p;  =20 0.0000000       =20
Sn       s
 =20 2          =20 17.4204140          &nb= sp;=20 279.9886820       
 =20 2           =20 7.6311550          &nbs= p; =20 62.3778100       =20
Sn       p
 =20 2          =20 16.1310240          &nb= sp; =20 66.1625230       
 =20 2          =20 15.6280770          &nb= sp;=20 132.1743960       
 =20 2           =20 7.3256080          &nbs= p; =20 16.3394170       
 =20 2           =20 6.9425190          &nbs= p; =20 32.4889590       =20
Sn       d
 =20 2          =20 15.5149760          &nb= sp; =20 36.3874410       
 =20 2          =20 15.1881600          &nb= sp; =20 54.5078410       
 =20 2           =20 5.4560240          &nbs= p;  =20 8.6968230       
 =20 2           =20 5.3631050          &nbs= p; =20 12.8402080       =20
Sn       f
 =20 2          =20 12.2823480          &nb= sp;=20 -12.5763330       
 =20 2          =20 12.2721500          &nb= sp;=20 -16.5959440       =20
END

CCSD
freeze core 9
END

TASK CCSD(T) = OPTIMIZE

 

------------------------------------------------------------

When I put this into NWChem47/50, i got error message pointing to = input line=20 51(ECP):

 

 ----------------------------------------------------------------= --------
 bas_check_contractions:=20 fatal error     =20 911
 ------------------------------------------------------------= ------------
 input=20 error at line   51: illegal character reading floating point=20 number
 Sn      =20 s
 *.........
 ------------------------------------------= ------------------------------
 =20 current input line :
    51:=20 Sn      =20 s
 --------------------------------------------------------------= ----------
 -----------------------------------------------------= -------------------
 There=20 is an error in the specified basis=20 set
 ------------------------------------------------------------= ------------

 

The basis set was downloaded from EMSL web.

 

Could anybody tell me what&apos;s going on here! Thanks!

 

Liming 

 

 

 

 

------_=_NextPart_001_01C83057.4FC19276--