From chemistry-request@ccl.net Tue May 17 06:11:18 2005 Received: from relay.uni-heidelberg.de (relay.uni-heidelberg.de [129.206.100.212]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4HABC2t030278 for ; Tue, 17 May 2005 06:11:12 -0400 Received: from ix.urz.uni-heidelberg.de (popix.urz.uni-heidelberg.de [129.206.119.235]) by relay.uni-heidelberg.de (8.12.10/8.12.10) with ESMTP id j4H97lfK021735 for ; Tue, 17 May 2005 11:07:47 +0200 (MET DST) Received: from extmail.urz.uni-heidelberg.de (extmail.urz.uni-heidelberg.de [129.206.100.140]) by ix.urz.uni-heidelberg.de (8.8.8/8.8.8) with ESMTP id LAA3653772 for ; Tue, 17 May 2005 11:05:23 +0200 Received: from [129.206.196.177] (vpn177a.rzuser.uni-heidelberg.de [129.206.196.177]) by extmail.urz.uni-heidelberg.de (8.13.4/8.13.1) with ESMTP id j4H95QRf031078 (version=TLSv1/SSLv3 cipher=DHE-RSA-AES256-SHA bits=256 verify=NO) for ; Tue, 17 May 2005 11:05:26 +0200 Message-ID: <4289B3D0.6070308 :: aci.uni-heidelberg.de> Disposition-Notification-To: Heidi Rohwer Date: Tue, 17 May 2005 11:05:20 +0200 From: Heidi Rohwer User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.5) Gecko/20041217 X-Accept-Language: en-us, en MIME-Version: 1.0 To: CHEMISTRY :: ccl.net Subject: DFT functionals with varying amounts of HF exchange Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hello All I am trying to do some DFT calculations with the BLYP functional, varying the amount of HF exchange using the Gaussian IOps. According to the Gaussian 03 Users Reference, the the IOps 3/76, 3/77 and 3/78 are used for this. To quote the relevant section fron the Users References: > *User-Defined Models.* /Gaussian 03 /can use any model of the general > form: > > P_2 E_X ^HF + P_1 (P_4 E_X ^Slater + P_3 N E_x ^non-local ) + P_6 E_C > ^local + P_5 N E_C ^non-local > > The only available local exchange method is Slater (*S*), which should > be used when only local exchange is desired. Any combinable non-local > exchange functional and combinable correlation functional may be used > (as listed previously). > > You specify the values of the six parameters with various non-standard > options to the program: > > * > > *IOp(3/76*=/mmmm//m//nnnn//n/) sets P_1 to/ mmmmm//10000 and P_2 > to /nnnnn//10000. P_1 is usually set to either 0.0 or 1.0, > depending on whether an exchange functional is desired or not, > and any scaling is accomplished using P_3 and P_4 . > > * > > *IOp(3/77*=/mmmm//m//nnnn//n/) sets P_3 to /mmmmm//10000 and P_4 > to /nnnnn//10000. > > * *IOp(3/78*=/mmmm//m//nnnnn/) sets P_5 to /mmmmm//10000 and P_6 > to /nnnnn//10000. > > For example,* IOp(3/76=1000005000*) sets P_1 to 1.0 and P_2 to 0.5. > Note that all values must be expressed using five digits, adding any > necessary leading zeros. > > Here is a route section specifying the functional corresponding to the > *B3LYP* keyword: > ># BLYP IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000 > However, the Users Reference does not say where the basis set or the rest of the keywords are specified, or whether the order and spcing are important (as they often are in Gaussian). I tried to vary the amount of HF exchange, but my calculations kept crashing, so I tried the example given in the Users Manual for the B3LYP functional, using the following input: > #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) > IOp=(3/78=0810010000) Opt But the calculation crashes with the error message: > Will use up to 2 processors via shared memory. > Default route: MaxDisk=230000000 SCF=Tight MP2=FullDirect > ---------------------------------------------------------------------- > #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) IOp=(3/78=08 > 10010000) Opt > ---------------------------------------------------------------------- > QPERR --- AN AMBIGUOUS KEYWORD WAS DETECTED. > OP(3/76=1000002000) IOP=(3/77=0720008000 > ' > Last state="GCL" > TCursr= 88 LCursr= 36 > Error termination via Lnk1e in /work/soft/g03/p6/g03/l1.exe at Tue May > 17 10:46:43 2005. > Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. > File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 I tried an alternative input, specifying the basis set after the IOps: > #BLYP IOp(3/76=1000002000) IOp=(3/77=0720008000) > IOp=(3/78=0810010000)/6-31G(d) Opt But I get the same error message as before. Any help solving this problem would be much appreciated! Regards Heidi Rohwer