Subject: Solvent effect

From: "Yanni Wang" <[email-masked]>
Date: Thu, 3 Feb 2000 16:01:18 +0000

Dear all,

  I am trying to study the protein effect with gauss98. However I always get
the same results as that in water. The following is my input file. Does anyone
know how to solve it? Many thanks in advance!

*******************************

#b3lyp/6-311g(2d,p) SCRF=(PCM,Read)

bq in protein

0 1
 C     1.266098     0.000000    -0.672636
 C     1.266098     0.000000     0.672636
 H     2.184912     0.000000     1.252450
 O     0.000000     0.000000     2.668981
 C    -1.266098     0.000000     0.672636
 H     2.184912     0.000000    -1.252450
 C     0.000000     0.000000     1.439558
 C     0.000000     0.000000    -1.439558
 C    -1.266098     0.000000    -0.672636
 O     0.000000     0.000000    -2.668981
 H    -2.184912     0.000000     1.252450
 H    -2.184912     0.000000    -1.252450

4.0

-- 
********************************************************************
Yanni Wang                           |    Phone:  +46 18 471 6840
Department of Quantum Chemistry      |    Fax:    +46 18 50 24 02
Uppsala University                   |    E-mail: [email-masked]   
Box 518
S-751 20 Uppsala, Sweden