From owner-chemistry@ccl.net Fri Apr 17 16:22:01 2009 From: "Ardie Putao cclreading.\a/.googlemail.com" To: CCL Subject: CCL:G: about the units of charge in G03 input file Message-Id: <-39106-090417143707-29264-WH5Ot1LEgx23bcA5RJ0LNw\a/server.ccl.net> X-Original-From: "Ardie Putao" Date: Fri, 17 Apr 2009 14:37:03 -0400 Sent to CCL by: "Ardie Putao" [cclreading#googlemail.com] Dear all, I want to take the point charge from TURBOMOLE's pointcharge file and add these charge data below the molecular coordinates line in a G03 input file to do a single point calculation. I know the default unit of the coordinates of background charge in TURBOMOLE is Bohr. But I checked the G03's manual and found it can also has the alter unit of Bohr although the default is angstrom. So I set the G03 input file as: # b3lyp/6-31g charge(Bohrs) test 0 1 N 0.445374 1.948804 0.851080 N 2.304173 0.138927 -0.418478 C 1.205959 -2.365229 -1.625987 C 0.683222 -3.540489 -2.312410 C -0.685657 -3.474430 -2.213680 C -0.984818 -2.255557 -1.479363 C -2.623677 -0.704717 -0.394601 C -3.984811 -0.373558 0.012206 C -3.891885 0.751463 0.810180 ... -6.2039726363 -66.7167998552 -23.3778085543 -0.3000000000 -6.1850753697 -68.5573936255 -22.7088453154 0.3300000000 -8.0559047665 -66.1328743162 -23.7406360737 0.3300000000 -5.5180018575 -65.4903672506 -21.9888594566 0.3300000000 -4.7186474788 -66.3672004225 -25.7494155170 0.2100000000 -2.7363242088 -66.5750703555 -25.3015502977 0.1000000000 -5.4707586909 -68.3419647859 -27.7506360536 0.1400000000 -5.2213147713 -70.2808243426 -26.9607303083 0.0900000000 -3.8550423936 -68.1076386796 -29.9143730834 -0.6600000000 -4.5447926257 -69.1545472512 -31.2466303811 0.4300000000 -8.2259801663 -67.9715783598 -28.5443212523 -0.2700000000 -8.7740008987 -69.4587932440 -29.9276011700 0.0900000000 -9.5620169174 -68.0963003196 -26.9380535883 0.0900000000 -8.5151083458 -66.1234256829 -29.5118613040 0.0900000000 -5.0909236315 -63.7178036402 -26.8700234285 0.5100000000 -6.9409660351 -62.4157819691 -26.2917670694 -0.5100000000 .. But the job stopped with the errors that G03 can not recognize the keyword bohrs. It seems that the Units(AU) does not work either. Because in G03 manual it says: the Charge, Cube and Massage keywords are not affected by the setting of the Units keyword, and their input is always interpreted in units of Angstroms and degrees. So, does anyone know how to do this single point without changing the coordinate of background charge from Bohrs to Angstroms? Any suggestion is appreciated. Thanks. Ardie